N-[(3-ethoxyphenyl)methyl]-N-ethyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 423092
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1cc(OCC)ccc1)CC
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cnc(nc1)c1ccncc1)CC
• InChI: InChI=1S/C21H22N4O2/c1-3-25(15-16-6-5-7-19(12-16)27-4-2)21(26)18-13-23-20(24-14-18)17-8-10-22-11-9-17/h5-14H,3-4,15H2,1-2H3
• InChIKey: QOEKVDBJCLFEBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6405234
• LogD (pH = 7.4): 2.642442
• Log P: 2.6424665
• 摩尔折射率: 115.4213 cm^3
• 极化性: 40.231506 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7