N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 333808
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C21H22N4O3/c1-13-7-8-14(2)16(10-13)19(15-6-5-9-22-12-15)23-20(27)17-11-18(26)25(4)21(28)24(17)3/h5-12,19H,1-4H3,(H,23,27)
• InChIKey: PYBWIDQCBLFFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(3-pyridinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.0842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8902053
• LogD (pH = 7.4): 1.9534192
• Log P: 1.9543047
• 摩尔折射率: 106.6078 cm^3
• 极化性: 39.943043 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.79
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4