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

• ChemBase编号: 414919
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O3/c1-9-11(10(2)17-16-9)6-7-18(3)14(22)12-8-13(21)20(5)15(23)19(12)4/h8H,6-7H2,1-5H3,(H,16,17)
• InChIKey: IMGOCLNHZYURCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49504605
• LogD (pH = 7.4): -0.49169594
• Log P: -0.49165305
• 摩尔折射率: 87.4798 cm^3
• 极化性: 31.810947 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: 0.52
• LOG S: -1.97
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4