4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 419910
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)CCN(C)C)C2)C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-18-14-10-22(9-13(14)17(25)20(11)4)16(24)12-7-15(23)21(8-12)6-5-19(2)3/h12H,5-10H2,1-4H3
• InChIKey: JYZVNUDKDMDSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
• 别名: 6-({1-[2-(dimethylamino)ethyl]-5-oxo-3-pyrrolidinyl}carbonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.1512175
• LogD (pH = 7.4): -3.3959005
• Log P: -2.2965388
• 摩尔折射率: 94.0936 cm^3
• 极化性: 35.548206 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.29
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4