N-{2-[methyl(phenyl)amino]ethyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 391680
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(ncc(C(=O)NCCN(c2ccccc2)C)cn1)c1cnccc1
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N5O/c1-24(17-7-3-2-4-8-17)11-10-21-19(25)16-13-22-18(23-14-16)15-6-5-9-20-12-15/h2-9,12-14H,10-11H2,1H3,(H,21,25)
• InChIKey: YEPCGXTXANYBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1238482
• LogD (pH = 7.4): 2.1740177
• Log P: 2.1746864
• 摩尔折射率: 108.4692 cm^3
• 极化性: 37.019516 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: 1.99
• LOG S: -3.33
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6