1,3-dimethyl-2,6-dioxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 434347
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: O=c1cc(C(=O)NCCc2nccc(n2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H19N5O3/c1-23-15(12-17(25)24(2)19(23)27)18(26)21-11-9-16-20-10-8-14(22-16)13-6-4-3-5-7-13/h3-8,10,12H,9,11H2,1-2H3,(H,21,26)
• InChIKey: CBAYUBAKDIRHNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.925566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.377141
• LogD (pH = 7.4): 1.3771904
• Log P: 1.377191
• 摩尔折射率: 100.0381 cm^3
• 极化性: 38.72052 Å^3
• 极化表面积: 95.5 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: 1
• Log P: 1.16
• LOG S: -2.85
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 5