N-[(2-chloropyridin-3-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 471706
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1cccnc1Cl
• InChI: InChI=1S/C15H18ClN5O/c1-10-12(8-18-15(19-10)20(2)3)14(22)21(4)9-11-6-5-7-17-13(11)16/h5-8H,9H2,1-4H3
• InChIKey: NSMMDWMWXRGXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-2-(dimethylamino)-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5959702
• LogD (pH = 7.4): 1.5969381
• Log P: 1.5969505
• 摩尔折射率: 88.882 cm^3
• 极化性: 32.309242 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.59
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4