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

• ChemBase编号: 579283
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H20N4O3/c1-12-15(10-20-18-4-6-21-23(12)18)19(24)22-7-5-13-8-16(25-2)17(26-3)9-14(13)11-22/h4,6,8-10H,5,7,11H2,1-3H3
• InChIKey: PJFPMKZJLNSASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-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): 1.5995071
• LogD (pH = 7.4): 1.599545
• Log P: 1.5995455
• 摩尔折射率: 108.6437 cm^3
• 极化性: 36.432495 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: 2.25
• LOG S: -3.69
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 3