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

• ChemBase编号: 404949
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)c1cccnc1)Cc1nccn1C)C
• InChI: InChI=1S/C18H20N6O/c1-13(2)24(12-16-20-7-8-23(16)3)18(25)15-10-21-17(22-11-15)14-5-4-6-19-9-14/h4-11,13H,12H2,1-3H3
• InChIKey: RIZRYDJGSCKZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5660264
• LogD (pH = 7.4): 1.1271919
• Log P: 1.1453075
• 摩尔折射率: 105.8068 cm^3
• 极化性: 36.291885 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.13
• LOG S: -3.07
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5