2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 827197
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(N2Cc3c(CC2)cccc3)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2S/c1-26(24,25)17-12-21-19(22-18(17)15-7-4-9-20-11-15)23-10-8-14-5-2-3-6-16(14)13-23/h2-3,5-6,12,15,20H,4,7-11,13H2,1H3
• InChIKey: FTXVZPKIMOJUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.604048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3020749
• LogD (pH = 7.4): -0.046086967
• Log P: 1.832091
• 摩尔折射率: 103.8918 cm^3
• 极化性: 39.90262 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3