4-[4-(4-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-5-yl]benzamide

• ChemBase编号: 338858
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccc(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(cc1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C22H22N4O/c1-15-4-6-17(7-5-15)20-19(16-8-10-18(11-9-16)21(23)27)14-24-22(25-20)26-12-2-3-13-26/h4-11,14H,2-3,12-13H2,1H3,(H2,23,27)
• InChIKey: HOKPIZMYTCNVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-5-yl]benzamide
• IUPAC传统名: 4-[4-(4-methylphenyl)-2-(pyrrolidin-1-yl)pyrimidin-5-yl]benzamide
• 别名: 4-[4-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.345246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2825155
• LogD (pH = 7.4): 4.286672
• Log P: 4.2867255
• 摩尔折射率: 108.6579 cm^3
• 极化性: 42.881702 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 3.78
• LOG S: -5.04
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4