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

• ChemBase编号: 570945
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O3/c1-12-7-21(16(24)18-15(12)23)10-14(22)20-5-2-3-13(9-20)8-19-6-4-17-11-19/h4,6-7,11,13H,2-3,5,8-10H2,1H3,(H,18,23,24)
• InChIKey: LAWWECWWTZASMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.00167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2330284
• LogD (pH = 7.4): -0.7698773
• Log P: -0.7004256
• 摩尔折射率: 87.015 cm^3
• 极化性: 33.085957 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.49
• LOG S: -2.51
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 4