6,7-dimethoxy-2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 725344
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2c(nc(n1)COC)n(nc2)C)N1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COCc1nc(N2CCc3c(C2C)cc(c(c3)OC)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H25N5O3/c1-12-14-9-17(28-5)16(27-4)8-13(14)6-7-25(12)20-15-10-21-24(2)19(15)22-18(23-20)11-26-3/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: LMXSCRJPGYQJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7219021
• LogD (pH = 7.4): 2.7219112
• Log P: 2.7219114
• 摩尔折射率: 118.9933 cm^3
• 极化性: 40.661125 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 5