N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 610569
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCN1CC(CO)CCC1)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H24N4O4/c1-17-12(8-13(21)18(2)15(17)23)14(22)16-5-7-19-6-3-4-11(9-19)10-20/h8,11,20H,3-7,9-10H2,1-2H3,(H,16,22)
• InChIKey: WTEQRJZIXBUAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.996385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1738753
• LogD (pH = 7.4): -2.3997874
• Log P: -1.5247173
• 摩尔折射率: 86.2495 cm^3
• 极化性: 32.51579 Å^3
• 极化表面积: 93.19 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: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.37
• 极化表面积: 96.57 Å^2
• 可自由旋转的化学键: 5