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

• ChemBase编号: 653499
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1c[nH]c3c1cccc3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-2-25-17-16(24-19(25)20)9-13(11-23-17)18(26)21-8-7-12-10-22-15-6-4-3-5-14(12)15/h3-6,9-11,22H,2,7-8H2,1H3,(H2,20,24)(H,21,26)
• InChIKey: NMPOCCATAFWUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9956524
• LogD (pH = 7.4): 2.0308452
• Log P: 2.0313144
• 摩尔折射率: 101.0124 cm^3
• 极化性: 39.144573 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.14
• LOG S: -4.87
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5