SP4160
Thuốc Gốc
Small Molecule
CTHH: C33H42Cl2N8O4
PTK: 685.644
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
685.644
Monoisotopic mass
684.270607286
InChI
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
InChI Key
InChIKey=VCXMTWSYQSVWRK-AREMUKBSSA-N
IUPAC Name
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
Traditional IUPAC Name
(2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(5-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
SMILES
CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1
Độ hòa tan
6.16e-03 g/l
logP
3.41
logS
-5
pKa (strongest acidic)
12.8
pKa (Strongest Basic)
10.6
PSA
169.96 Å2
Refractivity
194.97 m3·mol-1
Polarizability
72.99 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading