1-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide

• ChemBase编号: 353811
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(c(cn1)c1ccncc1)c1ccc(cc1)C)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C22H23N5O/c1-15-4-6-17(7-5-15)20-19(16-8-10-24-11-9-16)13-25-22(26-20)27-12-2-3-18(14-27)21(23)28/h4-11,13,18H,2-3,12,14H2,1H3,(H2,23,28)
• InChIKey: SGBAASCYWDDBOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-yl]piperidine-3-carboxamide
• 别名: 1-[4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-yl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.012085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1871123
• LogD (pH = 7.4): 3.2340527
• Log P: 3.234691
• 摩尔折射率: 109.9317 cm^3
• 极化性: 44.022026 Å^3
• 极化表面积: 85.0 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: 1
• Log P: 2.58
• LOG S: -4.12
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4