2-(4-methoxyphenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 601598
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(ncc(c1C)C(NC(=O)Cc1ccc(cc1)OC)C)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14(24-20(26)12-16-4-6-18(27-3)7-5-16)19-13-23-21(25-15(19)2)17-8-10-22-11-9-17/h4-11,13-14H,12H2,1-3H3,(H,24,26)
• InChIKey: STZIKAXPPYLUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.951219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.392295
• LogD (pH = 7.4): 2.394987
• Log P: 2.3950217
• 摩尔折射率: 114.0891 cm^3
• 极化性: 40.364113 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: 1.65
• LOG S: -4.48
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5