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

• ChemBase编号: 325086
• 分子式: C27H32N4
• 平均质量: 412.56978
• 单一同位素质量: 412.26269704
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C27H32N4/c1-21-9-3-6-12-25(21)26-29-18-22(19-30-26)17-28-20-27(31-13-7-2-8-14-31)15-23-10-4-5-11-24(23)16-27/h3-6,9-12,18-19,28H,2,7-8,13-17,20H2,1H3
• InChIKey: GIXMNJWMNFCOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methylphenyl)pyrimidin-5-yl]methyl}({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylphenyl)pyrimidin-5-yl]methyl}({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: 1-[2-(2-methylphenyl)-5-pyrimidinyl]-N-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4624032
• LogD (pH = 7.4): 3.0881503
• Log P: 5.115969
• 摩尔折射率: 138.8207 cm^3
• 极化性: 50.116013 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.82
• LOG S: -5.36
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6