N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 850498
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C)C)c1c(C)cccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C18H19N5O3/c1-10-6-4-5-7-15(10)23-12(3)13(9-19-23)11(2)20-17(25)14-8-16(24)22-18(26)21-14/h4-9,11H,1-3H3,(H,20,25)(H2,21,22,24,26)
• InChIKey: LTASMICMVKLJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.817731
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1286179
• LogD (pH = 7.4): 1.1128175
• Log P: 1.1289183
• 摩尔折射率: 97.5775 cm^3
• 极化性: 36.498013 Å^3
• 极化表面积: 105.12 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: 1.23
• LOG S: -2.83
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 4