{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 644449
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1cnc(nc1)SCC)C)C
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C19H26N4S/c1-4-24-19-20-10-15(11-21-19)12-22(2)14-18-9-16-7-5-6-8-17(16)13-23(18)3/h5-8,10-11,18H,4,9,12-14H2,1-3H3
• InChIKey: DYLRPTHZVIDULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07211283
• LogD (pH = 7.4): 2.1769593
• Log P: 3.3939385
• 摩尔折射率: 104.3792 cm^3
• 极化性: 40.048214 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.25
• LOG S: -3.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6