(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHY
Thuốc Gốc
Small Molecule
CTHH: C21H24N6O3S
PTK: 440.519
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
440.519
Monoisotopic mass
440.163059354
InChI
InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
InChI Key
InChIKey=QWFFPYQWUWLDBV-NSHDSACASA-N
IUPAC Name
4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido
Traditional IUPAC Name
4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido
SMILES
[H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C
Độ hòa tan
9.61e-03 g/l
logP
1.08
logS
-4.7
pKa (strongest acidic)
9.31
pKa (Strongest Basic)
8.43
PSA
119.22 Å2
Refractivity
120.62 m3·mol-1
Polarizability
47.61 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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