N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 405934
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H21N5O/c1-4-6-14-13(10-17-11-20-14)16(22)19-9-12-7-5-8-18-15(12)21(2)3/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,19,22)
• InChIKey: YEOOWOMMLSFUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.126592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86390775
• LogD (pH = 7.4): 1.5813559
• Log P: 1.6098286
• 摩尔折射率: 87.7146 cm^3
• 极化性: 32.18266 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.79
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6