N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 824583
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)NCc1ccco1
• InChI: InChI=1S/C17H17N5O2/c23-17(19-10-13-4-2-8-24-13)22-7-5-14-15(11-22)21-16(20-14)12-3-1-6-18-9-12/h1-4,6,8-9H,5,7,10-11H2,(H,19,23)(H,20,21)
• InChIKey: LPHUIYLPJMIKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-(2-furylmethyl)-2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.448606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14894107
• LogD (pH = 7.4): 0.3150541
• Log P: 0.31767505
• 摩尔折射率: 98.1236 cm^3
• 极化性: 33.798977 Å^3
• 极化表面积: 87.05 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: 0.89
• LOG S: -2.32
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3