N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 471044
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(C(c1c([nH]nc1C)C)C)C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H21N5O3/c1-8-13(9(2)18-17-8)10(3)19(4)12(21)6-11-7-16-15(23)20(5)14(11)22/h7,10H,6H2,1-5H3,(H,16,23)(H,17,18)
• InChIKey: YVUKSBNKKYFFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.557954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6978781
• LogD (pH = 7.4): -0.695497
• Log P: -0.6951644
• 摩尔折射率: 85.5651 cm^3
• 极化性: 31.808971 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 0.52
• LOG S: -1.97
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4