N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-methyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 701852
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C1=C(C)NC(=O)NC1c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-11-8-22-15(12(2)18(11)28-4)10-23-19(26)16-13(3)24-20(27)25-17(16)14-6-5-7-21-9-14/h5-9,17H,10H2,1-4H3,(H,23,26)(H2,24,25,27)
• InChIKey: QHIAYCIPIPXJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8579639
• LogD (pH = 7.4): 0.10217539
• Log P: 0.16077213
• 摩尔折射率: 104.9573 cm^3
• 极化性: 39.66505 Å^3
• 极化表面积: 105.24 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: 5
• 质子供体: 3
• Log P: 1.16
• LOG S: -1.67
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 5