N-methyl-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-2-amine

• ChemBase编号: 834591
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C17H19N3OS/c1-18-16-10-13(5-7-19-16)17(21)20-8-6-12-9-15(22-2)4-3-14(12)11-20/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,18,19)
• InChIKey: BOZSULLHUHKBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4259355
• LogD (pH = 7.4): 2.5121534
• Log P: 2.5133803
• 摩尔折射率: 93.9613 cm^3
• 极化性: 34.510647 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3