N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 442568
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H21N5O3/c1-8-12(14(22)17-15(23)16-8)7-13(21)20(4)6-5-11-9(2)18-19-10(11)3/h5-7H2,1-4H3,(H,18,19)(H2,16,17,22,23)
• InChIKey: VJWPELOJTCHNKM-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-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8480901
• LogD (pH = 7.4): -0.8459672
• Log P: -0.84468156
• 摩尔折射率: 86.8237 cm^3
• 极化性: 31.810947 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.13
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 5