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

• ChemBase编号: 507670
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C22H27N5O2/c1-28-19-10-15-6-9-26(12-16(15)11-20(19)29-2)17-4-3-8-27(13-17)22-18-5-7-23-21(18)24-14-25-22/h5,7,10-11,14,17H,3-4,6,8-9,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: VIPJENVMOJBLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.110406496
• LogD (pH = 7.4): 2.6542912
• Log P: 3.151689
• 摩尔折射率: 114.5824 cm^3
• 极化性: 43.569458 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.41
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 4