6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 696047
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)c2cnc(nc2)N2CCOCC2)Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O2S/c1-26-17-3-2-15-13-23(5-4-14(15)10-17)18(24)16-11-20-19(21-12-16)22-6-8-25-9-7-22/h2-3,10-12H,4-9,13H2,1H3
• InChIKey: UVFPVUPUQDPBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-(methylsulfanyl)-2-[2-(morpholin-4-yl)pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 6-(methylthio)-2-[(2-morpholin-4-ylpyrimidin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3085864
• LogD (pH = 7.4): 2.3086355
• Log P: 2.3086362
• 摩尔折射率: 105.7243 cm^3
• 极化性: 39.12231 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3