1,3-dimethyl-2,6-dioxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 503619
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCN1CC(c2ccccc2)CCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCCN2CCCC(C2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C20H26N4O3/c1-22-17(13-18(25)23(2)20(22)27)19(26)21-10-12-24-11-6-9-16(14-24)15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12,14H2,1-2H3,(H,21,26)
• InChIKey: QZSCXUHNQMAQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.324566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8037654
• LogD (pH = 7.4): -0.04089927
• Log P: 1.0042086
• 摩尔折射率: 104.5146 cm^3
• 极化性: 39.497543 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 5