4-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 725950
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C18H19N5O3/c1-11-20-15-10-23(9-14(15)17(25)21-11)18(26)13-5-16(24)22(8-13)7-12-3-2-4-19-6-12/h2-4,6,13H,5,7-10H2,1H3,(H,20,21,25)
• InChIKey: XCLIXXHMIXCDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 2-methyl-6-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.1884365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1044142
• LogD (pH = 7.4): -2.0392752
• Log P: -2.0320587
• 摩尔折射率: 93.6335 cm^3
• 极化性: 35.355423 Å^3
• 极化表面积: 94.97 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: 1
• Log P: -1.08
• LOG S: -0.86
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3