N-[2-(dimethylamino)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 739814
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C15H19N5O/c1-19(2)7-8-20(3)15(21)13-10-17-14(18-11-13)12-5-4-6-16-9-12/h4-6,9-11H,7-8H2,1-3H3
• InChIKey: HJUFORFAMCOORN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4768522
• LogD (pH = 7.4): -0.6859148
• Log P: 0.41400903
• 摩尔折射率: 92.8674 cm^3
• 极化性: 31.490654 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.26
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5