4,6-dimethyl-2-oxo-N-[1-(piperidin-1-ylmethyl)cyclohexyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 856323
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NC1(CN2CCCCC2)CCCCC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NC1(CCCCC1)CN1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-14-16(15(2)21-18(25)20-14)17(24)22-19(9-5-3-6-10-19)13-23-11-7-4-8-12-23/h14H,3-13H2,1-2H3,(H,22,24)(H2,20,21,25)
• InChIKey: CYJYBFNNXUDEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[1-(piperidin-1-ylmethyl)cyclohexyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-[1-(piperidin-1-ylmethyl)cyclohexyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-[1-(piperidin-1-ylmethyl)cyclohexyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.762055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1801999
• LogD (pH = 7.4): -0.75226206
• Log P: 1.1453851
• 摩尔折射率: 99.836 cm^3
• 极化性: 38.379658 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -4.12
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4