2-(4-methylphenyl)-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}pyrimidin-4-ol

• ChemBase编号: 387622
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CC3N(CC2)CCCC3)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H24N4O2/c1-14-5-7-15(8-6-14)18-21-12-17(19(25)22-18)20(26)24-11-10-23-9-3-2-4-16(23)13-24/h5-8,12,16H,2-4,9-11,13H2,1H3,(H,21,22,25)
• InChIKey: FQRUDOQNLXXWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-5-{octahydro-1H-pyrido[1,2-a]piperazine-2-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(4-methylphenyl)-5-{octahydropyrido[1,2-a]piperazine-2-carbonyl}pyrimidin-4-ol
• 别名: 2-(4-methylphenyl)-5-(octahydro-2H-pyrido[1,2-a]pyrazin-2-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.7886305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.054694
• LogD (pH = 7.4): 3.584107
• Log P: 3.8270051
• 摩尔折射率: 112.2031 cm^3
• 极化性: 38.823006 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2