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

• ChemBase编号: 645706
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1ccncc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-2-22-14-13(21-16(22)17)9-12(10-20-14)15(23)19-8-5-11-3-6-18-7-4-11/h3-4,6-7,9-10H,2,5,8H2,1H3,(H2,17,21)(H,19,23)
• InChIKey: WQDFRNCPLPQYLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5629231
• LogD (pH = 7.4): 0.7126745
• Log P: 0.71487993
• 摩尔折射率: 87.769 cm^3
• 极化性: 33.042713 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -1.11
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5