N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 783215
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cnc(nc1C)c1cccnc1)C1CC1
• InChI: InChI=1S/C22H22N4O2/c1-15-19(13-24-21(25-15)16-7-5-11-23-12-16)22(27)26(18-9-10-18)14-17-6-3-4-8-20(17)28-2/h3-8,11-13,18H,9-10,14H2,1-2H3
• InChIKey: DYUNRDCVONUSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(2-methoxybenzyl)-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5711012
• LogD (pH = 7.4): 2.5793042
• Log P: 2.57941
• 摩尔折射率: 117.7268 cm^3
• 极化性: 41.26737 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6