N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 792797
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(ncc(C(=O)NCc2c(nccc2)OCC)cn1)Nc1ccccc1
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-2-26-18-14(7-6-10-20-18)11-21-17(25)15-12-22-19(23-13-15)24-16-8-4-3-5-9-16/h3-10,12-13H,2,11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: FXQXJYSJHFEZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(2-ethoxy-3-pyridinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.728613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.542542
• LogD (pH = 7.4): 2.5431488
• Log P: 2.5431585
• 摩尔折射率: 99.1106 cm^3
• 极化性: 37.008636 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7