2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 761582
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)NCCN1c3c(CC1)cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C19H22N6O/c1-2-25-17-15(23-19(25)20)11-14(12-22-17)18(26)21-8-10-24-9-7-13-5-3-4-6-16(13)24/h3-6,11-12H,2,7-10H2,1H3,(H2,20,23)(H,21,26)
• InChIKey: GHYDCGGGDHRCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.77
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.16

JChem

• 摩尔折射率: 102.3855 cm^3
• 极化性: 37.955837 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.356056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8260896
• LogD (pH = 7.4): 1.8685092
• Log P: 1.8690712