2-methyl-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 344962
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-26-13-18-10-6-5-9-17(18)11-21(26)23(28)27-14-19-12-24-22(25-20(19)15-27)16-7-3-2-4-8-16/h2-10,12,21H,11,13-15H2,1H3
• InChIKey: DQMNLXQESJCLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -4.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 120.0762 cm^3
• 极化性: 42.58937 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9945103
• LogD (pH = 7.4): 3.2697957
• Log P: 3.3826218