N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 833527
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)18-23-12-16(20(27)25-18)19(26)24-11-15-8-6-10-22-21(15)28-17-9-5-4-7-14(17)3/h4-10,12-13H,11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: DDALVQVWGAEQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.953183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8531802
• LogD (pH = 7.4): 2.8427804
• Log P: 2.8533814
• 摩尔折射率: 105.3955 cm^3
• 极化性: 40.27651 Å^3
• 极化表面积: 92.68 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: 2
• Log P: 1.51
• LOG S: -3.25
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6