5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 495261
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2ncc[nH]2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C15H19N5O3/c1-19-14(22)11(8-18-15(19)23)7-12(21)20-6-2-3-10(9-20)13-16-4-5-17-13/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,16,17)(H,18,23)
• InChIKey: GIOXZDSLSCZXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.5559435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7971487
• LogD (pH = 7.4): -1.0841485
• Log P: -1.0411236
• 摩尔折射率: 82.1428 cm^3
• 极化性: 31.257006 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.64
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3