N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 448528
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C19H19N5O/c1-13-7-14(2)23-17(8-13)12-24(3)19(25)16-10-21-18(22-11-16)15-5-4-6-20-9-15/h4-11H,12H2,1-3H3
• InChIKey: ROMAZZSBFFRYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-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): 1.3979188
• LogD (pH = 7.4): 1.7577103
• Log P: 1.7648606
• 摩尔折射率: 106.4145 cm^3
• 极化性: 36.66139 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -0.9
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4