2-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 462096
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(N(Cc1ncccc1)Cc1ccc(cc1)OC)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnc(nc1)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C22H22N4O2/c1-28-20-9-5-16(6-10-20)14-26(15-19-4-2-3-11-23-19)22(27)18-12-24-21(25-13-18)17-7-8-17/h2-6,9-13,17H,7-8,14-15H2,1H3
• InChIKey: OPCLIDWJHRUOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(4-methoxybenzyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6819382
• LogD (pH = 7.4): 2.6994789
• Log P: 2.6997073
• 摩尔折射率: 106.627 cm^3
• 极化性: 40.57796 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: 1.0
• LOG S: -1.48
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7