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

• ChemBase编号: 425743
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)NCCc2ccc(cc2)OC)cnc(nc1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H18N4O2/c1-25-17-4-2-14(3-5-17)6-11-21-19(24)16-12-22-18(23-13-16)15-7-9-20-10-8-15/h2-5,7-10,12-13H,6,11H2,1H3,(H,21,24)
• InChIKey: QAFJMGWOZKTESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9796562
• LogD (pH = 7.4): 1.9815856
• Log P: 1.9816111
• 摩尔折射率: 105.7824 cm^3
• 极化性: 36.548832 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.03
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6