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

• ChemBase编号: 339949
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(ncc(CN2Cc3c(cc(SC)cc3)CC2)cn1)NCC1OCCC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H26N4OS/c1-26-19-5-4-17-14-24(7-6-16(17)9-19)13-15-10-21-20(22-11-15)23-12-18-3-2-8-25-18/h4-5,9-11,18H,2-3,6-8,12-14H2,1H3,(H,21,22,23)
• InChIKey: CUFUFLOQFUHISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.62915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7760865
• LogD (pH = 7.4): 2.480422
• Log P: 2.953864
• 摩尔折射率: 110.3406 cm^3
• 极化性: 41.406834 Å^3
• 极化表面积: 50.28 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: 1.99
• LOG S: -2.59
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6