N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 633515
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H22N4O/c1-15-24-12-10-21(25-15)16-5-4-6-18(13-16)26-22(27)20-8-3-2-7-19(20)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14H2,1H3,(H,26,27)
• InChIKey: USAFQWNOCSERFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[3-(2-methyl-4-pyrimidinyl)phenyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.820466
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.009242327
• LogD (pH = 7.4): 0.45883566
• Log P: 3.369838
• 摩尔折射率: 108.3874 cm^3
• 极化性: 41.98847 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4