N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 448595
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(c(CNC(=O)c2cnc(nc2)CC)cccn1)N(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H19N5O/c1-4-13-17-9-12(10-18-13)15(21)19-8-11-6-5-7-16-14(11)20(2)3/h5-7,9-10H,4,8H2,1-3H3,(H,19,21)
• InChIKey: BWJGOLPHGSACPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.125808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7694187
• LogD (pH = 7.4): 1.5090078
• Log P: 1.5378052
• 摩尔折射率: 83.1465 cm^3
• 极化性: 30.345213 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.08
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5