N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 381912
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CC=C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1)c1ccccn1)Cc1ccccc1OC
• InChI: InChI=1S/C21H20N4O2/c1-3-12-25(15-16-8-4-5-10-19(16)27-2)21(26)17-13-23-20(24-14-17)18-9-6-7-11-22-18/h3-11,13-14H,1,12,15H2,2H3
• InChIKey: BSXDPLRAHATOLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-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): 3.0608215
• LogD (pH = 7.4): 3.0608587
• Log P: 3.0608592
• 摩尔折射率: 114.7148 cm^3
• 极化性: 40.00043 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: 2.33
• LOG S: -3.82
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7