6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 750609
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3n(c(cc3CC1)C(=O)N)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C18H21N7O2/c1-3-25-16-12(22-18(25)20)6-11(8-21-16)17(27)24-5-4-10-7-13(15(19)26)23(2)14(10)9-24/h6-8H,3-5,9H2,1-2H3,(H2,19,26)(H2,20,22)
• InChIKey: IAJWKFFEXAPPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13393906
• LogD (pH = 7.4): -0.09880982
• Log P: -0.09834153
• 摩尔折射率: 101.8661 cm^3
• 极化性: 37.39713 Å^3
• 极化表面积: 125.06 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: -0.83
• LOG S: -2.38
• 极化表面积: 125.06 Å^2
• 可自由旋转的化学键: 3