N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 849347
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H23N5O3/c1-16(2,3)12-7-10(17-18-12)9-19(4)14(23)11-8-13(22)21(6)15(24)20(11)5/h7-8H,9H2,1-6H3,(H,17,18)
• InChIKey: QXEFYBBRYSRMQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7390996
• LogD (pH = 7.4): 0.73965484
• Log P: 0.739662
• 摩尔折射率: 91.155 cm^3
• 极化性: 33.713932 Å^3
• 极化表面积: 89.61 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: 0.69
• LOG S: -2.22
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4