N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-imidazole-4-carboxamide

• ChemBase编号: 414984
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc[nH]c1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]cn1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6O/c1-24(10-7-15-6-2-3-8-20-15)17-14(5-4-9-21-17)11-22-18(25)16-12-19-13-23-16/h2-6,8-9,12-13H,7,10-11H2,1H3,(H,19,23)(H,22,25)
• InChIKey: XTKAUCWOZNLKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-imidazole-4-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.92316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37777713
• LogD (pH = 7.4): 1.317857
• Log P: 1.3495299
• 摩尔折射率: 96.4466 cm^3
• 极化性: 35.806343 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -4.04
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7