5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 656929
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(sc(c3)C(=O)N)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C17H18N6O2S/c1-2-23-15-11(21-17(23)19)5-9(7-20-15)16(25)22-4-3-12-10(8-22)6-13(26-12)14(18)24/h5-7H,2-4,8H2,1H3,(H2,18,24)(H2,19,21)
• InChIKey: ODCKISMAHIQDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7678182
• LogD (pH = 7.4): 0.8029489
• Log P: 0.80341685
• 摩尔折射率: 99.24 cm^3
• 极化性: 36.624664 Å^3
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -3.5
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 3