N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 411835
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)NCCc2cc(c(cc2)OC)OC)cnc(nc1)c1ccncc1
• Canonical SMILES: COc1cc(CCNC(=O)c2cnc(nc2)c2ccncc2)ccc1OC
• InChI: InChI=1S/C20H20N4O3/c1-26-17-4-3-14(11-18(17)27-2)5-10-22-20(25)16-12-23-19(24-13-16)15-6-8-21-9-7-15/h3-4,6-9,11-13H,5,10H2,1-2H3,(H,22,25)
• InChIKey: ZBRPWESAZCDPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.139396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7835721
• LogD (pH = 7.4): 1.7855015
• Log P: 1.785527
• 摩尔折射率: 112.2456 cm^3
• 极化性: 39.070015 Å^3
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 7