6,7-dimethoxy-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 626388
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C22H30N4O2S/c1-27-20-9-17-6-8-26(14-18(17)10-21(20)28-2)19-5-4-7-25(15-19)13-16-11-23-22(29-3)24-12-16/h9-12,19H,4-8,13-15H2,1-3H3
• InChIKey: HSENECGEDFANDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55894583
• LogD (pH = 7.4): 2.5371876
• Log P: 3.2313635
• 摩尔折射率: 120.0488 cm^3
• 极化性: 46.17123 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.45
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 3