N,N-dimethyl-5-{[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 426257
• 分子式: C17H22N4S
• 平均质量: 314.44838
• 单一同位素质量: 314.15651772
• SMILES: c1(ncc(CN2Cc3c(cc(SC)cc3)CC2)cn1)N(C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H22N4S/c1-20(2)17-18-9-13(10-19-17)11-21-7-6-14-8-16(22-3)5-4-15(14)12-21/h4-5,8-10H,6-7,11-12H2,1-3H3
• InChIKey: JITVXLRIWCGNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99319243
• LogD (pH = 7.4): 2.6973867
• Log P: 3.1705408
• 摩尔折射率: 96.3207 cm^3
• 极化性: 35.926636 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.91
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4