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

• ChemBase编号: 502168
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1n(c2c(c1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)nn2C
• InChI: InChI=1S/C15H15N5O3/c1-8-3-4-12-9(5-8)11(19-20(12)2)7-16-14(22)10-6-13(21)18-15(23)17-10/h3-6H,7H2,1-2H3,(H,16,22)(H2,17,18,21,23)
• InChIKey: XXLRSJYACQKWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Log P: -0.044826712
• 摩尔折射率: 94.3562 cm^3
• 极化性: 31.893578 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.81801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.04503979
• LogD (pH = 7.4): -0.060916245

Provided by Chembridge

• Log P: 0.24
• LOG S: -3.0
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3