2,3-dimethyl-6-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 566412
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C(N1Cc3c(CC1)cccc3)C)C2)C)C
• Canonical SMILES: CC(C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(23-9-8-15-6-4-5-7-16(15)10-23)19(25)24-11-17-18(12-24)21-14(2)22(3)20(17)26/h4-7,13H,8-12H2,1-3H3
• InChIKey: WPJAIXKLJAGHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[2-(3,4-dihydro-2(1H)-isoquinolinyl)propanoyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3295875
• LogD (pH = 7.4): 0.30841708
• Log P: 0.6633765
• 摩尔折射率: 101.3228 cm^3
• 极化性: 38.273357 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2