N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 476588
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2,3)10-5-8(17-18-10)6-15-11(20)9-7-19(4)13(22)16-12(9)21/h5,7H,6H2,1-4H3,(H,15,20)(H,17,18)(H,16,21,22)
• InChIKey: HVGUPHODHWLPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.976991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.25122008
• LogD (pH = 7.4): 0.24069771
• Log P: 0.25192642
• 摩尔折射率: 80.1306 cm^3
• 极化性: 30.05594 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.64
• LOG S: -2.19
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4