6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 427204
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(N1Cc2c(cc(SC)cc2)CC1)Nc1c(nc(cc1C)C)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)Nc1c(C)cc(nc1C)C
• InChI: InChI=1S/C19H23N3OS/c1-12-9-13(2)20-14(3)18(12)21-19(23)22-8-7-15-10-17(24-4)6-5-16(15)11-22/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,23)
• InChIKey: MLQBJYKZCQGCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6-(methylsulfanyl)-N-(2,4,6-trimethylpyridin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 6-(methylthio)-N-(2,4,6-trimethylpyridin-3-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6779585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1228373
• LogD (pH = 7.4): 3.1972961
• Log P: 3.2758307
• 摩尔折射率: 102.1395 cm^3
• 极化性: 38.166172 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2