N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide

• ChemBase编号: 440966
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(C(=O)CSc2ncccn2)Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C20H22N4O3S/c25-18(13-28-20-21-7-2-8-22-20)24-9-6-14-4-5-16(11-15(14)12-24)23-19(26)17-3-1-10-27-17/h2,4-5,7-8,11,17H,1,3,6,9-10,12-13H2,(H,23,26)
• InChIKey: CPVMMEXFRYBFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}oxolane-2-carboxamide
• IUPAC传统名: N-{2-[2-(pyrimidin-2-ylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}oxolane-2-carboxamide
• 别名: N-{2-[2-(2-pyrimidinylthio)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6094373
• LogD (pH = 7.4): 1.6094993
• Log P: 1.6095017
• 摩尔折射率: 109.7999 cm^3
• 极化性: 41.285866 Å^3
• 极化表面积: 84.42 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: 0.72
• LOG S: -4.24
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5