N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 721560
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c2c(CNC(=O)c3c(nc(nc3)C(C)C)C)cccn2)cncc1
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H20N6O/c1-12(2)16-21-10-15(13(3)23-16)18(25)22-9-14-5-4-6-20-17(14)24-8-7-19-11-24/h4-8,10-12H,9H2,1-3H3,(H,22,25)
• InChIKey: DXGIHDNHVUJOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-isopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-isopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2398823
• LogD (pH = 7.4): 1.747886
• Log P: 1.7741638
• 摩尔折射率: 105.8323 cm^3
• 极化性: 35.546806 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.36
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5