N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 522965
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C14H19N5O3/c1-7-12(8(2)17-14(22)16-7)13(21)15-5-4-10-6-11(20)19-9(3)18-10/h6-7H,4-5H2,1-3H3,(H,15,21)(H2,16,17,22)(H,18,19,20)
• InChIKey: GDDNZYSLYRLGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.893655
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.48480272
• LogD (pH = 7.4): -0.48480266
• Log P: -0.4847891
• 摩尔折射率: 81.144 cm^3
• 极化性: 30.151304 Å^3
• 极化表面积: 116.24 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: 5
• 质子供体: 4
• Log P: -1.32
• LOG S: -1.61
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 4