5-methanesulfonyl-2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 857197
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(Nc1nc(C)ncc1S(=O)(=O)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2S/c1-13(11-22-9-8-15-6-4-5-7-16(15)12-22)20-18-17(25(3,23)24)10-19-14(2)21-18/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,19,20,21)
• InChIKey: GLSQFLGVOPEQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.890009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0044827
• LogD (pH = 7.4): 1.7382367
• Log P: 1.7634298
• 摩尔折射率: 102.2177 cm^3
• 极化性: 38.78847 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.97
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5