5-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 355219
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)C2NC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C26H27N5O2/c1-17-5-2-3-7-20(17)21-16-28-25(19-6-4-12-27-15-19)30-24(21)18-10-13-31(14-11-18)26(33)22-8-9-23(32)29-22/h2-7,12,15-16,18,22H,8-11,13-14H2,1H3,(H,29,32)
• InChIKey: SQJCQSUNSUHZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 5-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 5-({4-[5-(2-methylphenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.421861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5739484
• LogD (pH = 7.4): 2.5825133
• Log P: 2.582662
• 摩尔折射率: 136.187 cm^3
• 极化性: 50.019474 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.48
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4