4-(4-acetamidophenyl)-6-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 640152
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C1(=C(NC(=O)NC1c1ccc(NC(=O)C)cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1ccc(cc1)NC(=O)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C20H21N5O3/c1-12-17(19(27)22-11-14-4-3-9-21-10-14)18(25-20(28)23-12)15-5-7-16(8-6-15)24-13(2)26/h3-10,18H,11H2,1-2H3,(H,22,27)(H,24,26)(H2,23,25,28)
• InChIKey: TVRMVAONNSEDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-acetamidophenyl)-6-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-(4-acetamidophenyl)-6-methyl-2-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4-[4-(acetylamino)phenyl]-6-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60405
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.40701732
• LogD (pH = 7.4): -0.33550447
• Log P: -0.33448848
• 摩尔折射率: 105.9538 cm^3
• 极化性: 39.391193 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.32
• LOG S: -2.25
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5