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

• ChemBase编号: 389060
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C20H24N4O/c1-3-19-21-10-16-12-24(13-17(16)22-19)20(25)18-9-14-7-5-6-8-15(14)11-23(18)4-2/h5-8,10,18H,3-4,9,11-13H2,1-2H3
• InChIKey: NEIKNECWLRRAFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9074748
• LogD (pH = 7.4): 2.3533256
• Log P: 2.5380363
• 摩尔折射率: 98.665 cm^3
• 极化性: 37.73775 Å^3
• 极化表面积: 49.33 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: 1.69
• LOG S: -3.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3