2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 324702
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1nc2n(c1F)cc(cc2)C
• InChI: InChI=1S/C19H18FN3OS/c1-12-3-6-16-21-17(18(20)23(16)10-12)19(24)22-8-7-13-9-15(25-2)5-4-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: MMIMQNMWYPKDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-fluoro-6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(methylthio)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.380713
• LogD (pH = 7.4): 3.3808565
• Log P: 3.3808584
• 摩尔折射率: 100.3294 cm^3
• 极化性: 36.823597 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 2.69
• LOG S: -4.09
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2