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

• ChemBase编号: 681382
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(c(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H31N5O2/c1-31-23-14-19-8-13-29(16-20(19)15-24(23)32-2)21-6-3-11-28(17-21)18-22-7-4-12-30(22)25-26-9-5-10-27-25/h4-5,7,9-10,12,14-15,21H,3,6,8,11,13,16-18H2,1-2H3
• InChIKey: BZFBLYRMUSHMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]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): 0.5121328
• LogD (pH = 7.4): 2.2823184
• Log P: 3.484666
• 摩尔折射率: 136.9198 cm^3
• 极化性: 48.573483 Å^3
• 极化表面积: 55.65 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: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.56
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4