N-{2-[4-(dimethylamino)phenyl]ethyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 410651
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCCc2ccc(N(C)C)cc2)c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-12-15(10-17-11-19-12)16(21)18-9-8-13-4-6-14(7-5-13)20(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,21)
• InChIKey: GNBFHRIQBJYUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-methylpyrimidine-5-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.244149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2754315
• LogD (pH = 7.4): 1.3751675
• Log P: 1.3766001
• 摩尔折射率: 85.0851 cm^3
• 极化性: 31.236708 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5