N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 860762
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12n(c(cn1)CNC(=O)C1c3nc[nH]c3CCN1)cccc2C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C16H18N6O/c1-10-3-2-6-22-11(7-18-15(10)22)8-19-16(23)14-13-12(4-5-17-14)20-9-21-13/h2-3,6-7,9,14,17H,4-5,8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: PZENNNMXOUYVDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.765656
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4207695
• LogD (pH = 7.4): -0.5629672
• Log P: -0.4189646
• 摩尔折射率: 87.1448 cm^3
• 极化性: 32.598183 Å^3
• 极化表面积: 87.11 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: 3
• Log P: -1.0
• LOG S: -1.92
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 3