3-ethyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 709246
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(cc(SC)cc3)CC1)c2)N)CC
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C19H21N5OS/c1-3-24-17-16(22-19(24)20)9-14(10-21-17)18(25)23-7-6-12-8-15(26-2)5-4-13(12)11-23/h4-5,8-10H,3,6-7,11H2,1-2H3,(H2,20,22)
• InChIKey: RVFIPGQDAKEZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5000741
• LogD (pH = 7.4): 2.5352046
• Log P: 2.535673
• 摩尔折射率: 106.1361 cm^3
• 极化性: 39.928623 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.9
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3