2-(dimethylamino)-4-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 477284
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(c(C(=O)NCCc2ccncc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1ccncc1
• InChI: InChI=1S/C15H19N5O/c1-11-13(10-18-15(19-11)20(2)3)14(21)17-9-6-12-4-7-16-8-5-12/h4-5,7-8,10H,6,9H2,1-3H3,(H,17,21)
• InChIKey: ZZLQMHYOZYZTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(4-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.099695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72042394
• LogD (pH = 7.4): 0.8359649
• Log P: 0.8377138
• 摩尔折射率: 82.8742 cm^3
• 极化性: 30.345535 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: 1.23
• LOG S: -1.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5