3-(2-oxo-2-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 494032
• 分子式: C30H27N5O2
• 平均质量: 489.56768
• 单一同位素质量: 489.21647513
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)CC2NC(=O)c3c2cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C30H27N5O2/c36-27(17-26-23-10-4-5-11-24(23)30(37)33-26)35-16-6-9-22(19-35)28-25(20-7-2-1-3-8-20)18-32-29(34-28)21-12-14-31-15-13-21/h1-5,7-8,10-15,18,22,26H,6,9,16-17,19H2,(H,33,37)
• InChIKey: QPEITYNVAIRHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-oxo-2-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-(2-oxo-2-{3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}ethyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.609124
• LogD (pH = 7.4): 3.6117077
• Log P: 3.6117408
• 摩尔折射率: 151.9459 cm^3
• 极化性: 55.79775 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.4
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5