2,6-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 581096
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c22-14-11-13(19-16(24)20-14)15(23)18-12-17(7-3-1-4-8-17)21-9-5-2-6-10-21/h11H,1-10,12H2,(H,18,23)(H2,19,20,22,24)
• InChIKey: TUYDNOXPFMIPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,3-dihydropyrimidine-4-carboxamide
• 别名: 2,6-dioxo-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.619031
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6126962
• LogD (pH = 7.4): -1.3698227
• Log P: -0.26111013
• 摩尔折射率: 91.0584 cm^3
• 极化性: 34.804012 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 1.22
• LOG S: -2.68
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4