1-(2,3-dihydro-1H-inden-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase编号: 331066
• 分子式: C27H28N4
• 平均质量: 408.53802
• 单一同位素质量: 408.23139692
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NCc2ccc(C#Cc3cncnc3)cc2)CCC1
• Canonical SMILES: c1ncc(cn1)C#Cc1ccc(cc1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H28N4/c1-2-5-25-15-27(14-24(25)4-1)31-13-3-6-26(19-31)30-18-22-10-7-21(8-11-22)9-12-23-16-28-20-29-17-23/h1-2,4-5,7-8,10-11,16-17,20,26-27,30H,3,6,13-15,18-19H2
• InChIKey: YWJUNLFNQNZWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7412247
• LogD (pH = 7.4): 2.1252809
• Log P: 4.326153
• 摩尔折射率: 121.3846 cm^3
• 极化性: 48.36322 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.24
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6