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

• ChemBase编号: 477031
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H19N5O3/c1-10-7-20(15(23)18-14(10)22)9-12(21)19-6-2-3-11(8-19)13-16-4-5-17-13/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,17)(H,18,22,23)
• InChIKey: VFPNNZONORSSAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.000939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.443502
• LogD (pH = 7.4): -0.7312675
• Log P: -0.6874673
• 摩尔折射率: 81.961 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: -0.84
• LOG S: -2.11
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3