2-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 589935
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12c(N3Cc4c(CC3)cccc4)nc(nc1n(nc2)C)CC
• Canonical SMILES: CCc1nc(N2CCc3c(C2)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H19N5/c1-3-15-19-16-14(10-18-21(16)2)17(20-15)22-9-8-12-6-4-5-7-13(12)11-22/h4-7,10H,3,8-9,11H2,1-2H3
• InChIKey: UPAVXJWORWUKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4835827
• LogD (pH = 7.4): 3.580733
• Log P: 3.5821247
• 摩尔折射率: 99.8216 cm^3
• 极化性: 33.005943 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.85
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2