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

• ChemBase编号: 352321
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1c(=O)[nH]c(=O)[nH]c1C)C(C1CC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C16H21N5O3/c1-8-7-17-21(10(3)11-4-5-11)14(8)19-13(22)6-12-9(2)18-16(24)20-15(12)23/h7,10-11H,4-6H2,1-3H3,(H,19,22)(H2,18,20,23,24)
• InChIKey: OVKMBDWRDNJHJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52860785
• LogD (pH = 7.4): 0.52742344
• Log P: 0.52868575
• 摩尔折射率: 100.2479 cm^3
• 极化性: 32.920708 Å^3
• 极化表面积: 105.12 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: -0.63
• LOG S: -2.39
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 5