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

• ChemBase编号: 373088
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)c1cnc(nc1)c1ncccc1
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1cnc(nc1)c1ccccn1)C1CC1
• InChI: InChI=1S/C22H22N4O2/c1-2-28-19-10-6-16(7-11-19)15-26(18-8-9-18)22(27)17-13-24-21(25-14-17)20-5-3-4-12-23-20/h3-7,10-14,18H,2,8-9,15H2,1H3
• InChIKey: BZPAZVCIQGDEDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.115542
• LogD (pH = 7.4): 3.115579
• Log P: 3.1155794
• 摩尔折射率: 117.5119 cm^3
• 极化性: 41.352108 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: 2.44
• LOG S: -4.02
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7