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

• ChemBase编号: 722098
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-7-19-21-16(8-13(2)24(19)22-12)20(25)23-6-5-14-9-17(26-3)18(27-4)10-15(14)11-23/h7-10H,5-6,11H2,1-4H3
• InChIKey: DESNUUWXSAVWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-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): 2.1165774
• LogD (pH = 7.4): 2.1167636
• Log P: 2.116766
• 摩尔折射率: 112.8632 cm^3
• 极化性: 38.19443 Å^3
• 极化表面积: 68.96 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3