(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,
Thuốc Gốc
Small Molecule
CTHH: C21H18N4OS
PTK: 374.459
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H18N4OS
Phân tử khối
374.459
Monoisotopic mass
374.120131908
InChI
InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
InChI Key
InChIKey=CMWRPDHVGMHLSZ-GFCCVEGCSA-N
IUPAC Name
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
Traditional IUPAC Name
(15R)-15-methyl-5-(6-methylpyridin-3-yl)-11-thia-6,14,17-triazatetracyclo[8.8.0.0^{2,7}.0^{12,18}]octadeca-1(10),2,4,6,8,12(18)-hexaen-13-one
SMILES
[H][C@@]1(C)CNC2=C(SC3=C2C2=C(C=C3)N=C(C=C2)C2=CN=C(C)C=C2)C(=O)N1
Độ hòa tan
1.53e-03 g/l
logP
3.53
logS
-5.4
pKa (strongest acidic)
15.79
pKa (Strongest Basic)
5
PSA
66.91 Å2
Refractivity
106.92 m3·mol-1
Polarizability
41.3 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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