5-ethyl-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]pyrimidin-2-amine

• ChemBase编号: 413991
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: c1(nc(ncc1CC)N)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCc2c(C1)ccc(c2)SC)N
• InChI: InChI=1S/C16H20N4S/c1-3-11-9-18-16(17)19-15(11)20-7-6-12-8-14(21-2)5-4-13(12)10-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,17,18,19)
• InChIKey: BQSXWUHORKJUKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.556164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7501063
• LogD (pH = 7.4): 3.810673
• Log P: 3.9526658
• 摩尔折射率: 92.4341 cm^3
• 极化性: 33.611496 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.41
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3