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

• ChemBase编号: 635428
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H28N4S/c1-26-20-23-14-17(15-24-20)13-22-16-21(25-9-5-2-6-10-25)11-18-7-3-4-8-19(18)12-21/h3-4,7-8,14-15,22H,2,5-6,9-13,16H2,1H3
• InChIKey: JMLQLFSXAVBQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methylsulfanyl)pyrimidin-5-yl]methyl}({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: {[2-(methylsulfanyl)pyrimidin-5-yl]methyl}({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: 1-[2-(methylthio)-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): 0.27995917
• LogD (pH = 7.4): 1.8157985
• Log P: 3.8206568
• 摩尔折射率: 111.0733 cm^3
• 极化性: 42.92502 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: 3.72
• LOG S: -4.31
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5