2-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 748502
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12c(nc(nc1N1CCC(N3Cc4c(CC3)cccc4)CC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCC(CC2)N2CCc3c(C2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H26N6/c1-15-23-20-19(13-22-25(20)2)21(24-15)26-11-8-18(9-12-26)27-10-7-16-5-3-4-6-17(16)14-27/h3-6,13,18H,7-12,14H2,1-2H3
• InChIKey: AAXJIWYKKCIHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-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): -0.44718072
• LogD (pH = 7.4): 1.2812033
• Log P: 2.967318
• 摩尔折射率: 120.6458 cm^3
• 极化性: 41.174194 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -4.15
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2