2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 786497
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12c(nc(cc1N1Cc3c(cc(c(c3)OC)OC)CC1)C)cc(n2)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H22N4O2/c1-12-8-19(23-18(20-12)7-13(2)21-23)22-6-5-14-9-16(24-3)17(25-4)10-15(14)11-22/h7-10H,5-6,11H2,1-4H3
• InChIKey: WLJNSUZXSQWOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-6,7-dimethoxy-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): 2.561689
• LogD (pH = 7.4): 2.5620623
• Log P: 2.562067
• 摩尔折射率: 107.4871 cm^3
• 极化性: 36.393307 Å^3
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.22
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 3