1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 314041
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1Cc2c(nc(s2)N)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCc3c(C2)sc(n3)N)nc2c1nccc2)C
• InChI: InChI=1S/C20H26N6O2S/c1-13(12-28-2)26-17(23-15-5-4-9-22-19(15)26)6-3-7-18(27)25-10-8-14-16(11-25)29-20(21)24-14/h4-5,9,13H,3,6-8,10-12H2,1-2H3,(H2,21,24)
• InChIKey: HVGOUCBEHOOJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 5-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.546246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4503274
• LogD (pH = 7.4): 1.47588
• Log P: 1.4762162
• 摩尔折射率: 111.1844 cm^3
• 极化性: 42.970486 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.0
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 7