N-{[2-(diethylamino)pyridin-3-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 346688
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(nc(nc1)C)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cnc(nc1C)C)CC
• InChI: InChI=1S/C17H23N5O/c1-5-22(6-2)16-14(8-7-9-18-16)10-20-17(23)15-11-19-13(4)21-12(15)3/h7-9,11H,5-6,10H2,1-4H3,(H,20,23)
• InChIKey: HLALAFQUOBDQGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.533242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0672998
• LogD (pH = 7.4): 1.7641321
• Log P: 1.7891313
• 摩尔折射率: 92.6083 cm^3
• 极化性: 33.946213 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: 1.93
• LOG S: -3.13
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6