N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 596022
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(N(C(Cc1c(OC)cccc1)C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C21H22N4O2/c1-15(11-16-7-4-5-9-19(16)27-3)25(2)21(26)18-13-23-20(24-14-18)17-8-6-10-22-12-17/h4-10,12-15H,11H2,1-3H3
• InChIKey: QSNRTUGOHBPINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 68.21 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6193774
• LogD (pH = 7.4): 2.6275866
• Log P: 2.6276925
• 摩尔折射率: 115.0979 cm^3
• 极化性: 40.235546 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6