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

• ChemBase编号: 771104
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(n1nc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H21N5O3/c1-9-6-10(2)20(17-9)11(3)8-16-14(22)12-7-13(21)19(5)15(23)18(12)4/h6-7,11H,8H2,1-5H3,(H,16,22)
• InChIKey: WQGQFPYPYNIFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.965107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38928023
• LogD (pH = 7.4): -0.3865267
• Log P: -0.38649148
• 摩尔折射率: 96.9393 cm^3
• 极化性: 31.81204 Å^3
• 极化表面积: 87.54 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: 0.74
• LOG S: -2.16
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4