N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 816438
• 分子式: C19H15N7O
• 平均质量: 357.3687
• 单一同位素质量: 357.13380814
• SMILES: n1(c2c(CNC(=O)c3cnc(nc3)c3cnccc3)cccn2)cncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H15N7O/c27-19(16-11-23-17(24-12-16)14-3-1-5-20-9-14)25-10-15-4-2-6-22-18(15)26-8-7-21-13-26/h1-9,11-13H,10H2,(H,25,27)
• InChIKey: NXGTUSBTGNTNKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.00089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45489076
• LogD (pH = 7.4): 0.97099394
• Log P: 0.997377
• 摩尔折射率: 120.6692 cm^3
• 极化性: 37.71146 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5