4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 521896
• 分子式: C29H28N4
• 平均质量: 432.55942
• 单一同位素质量: 432.23139692
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)C1Cc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C29H28N4/c1-2-7-21(8-3-1)27-19-31-29(22-12-14-30-15-13-22)32-28(27)25-11-6-16-33(20-25)26-17-23-9-4-5-10-24(23)18-26/h1-5,7-10,12-15,19,25-26H,6,11,16-18,20H2
• InChIKey: XTAOALGNQRXAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0864487
• LogD (pH = 7.4): 3.0349748
• Log P: 5.6848407
• 摩尔折射率: 143.6239 cm^3
• 极化性: 53.183643 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -6.38
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4