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

• ChemBase编号: 642091
• 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)Cc1ncccc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C18H19N5O3/c1-11-20-15-10-23(9-14(15)17(25)21-11)18(26)12-6-16(24)22(7-12)8-13-4-2-3-5-19-13/h2-5,12H,6-10H2,1H3,(H,20,21,25)
• InChIKey: YFJRFIPNVVPUSR-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-2-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-2-ylmethyl)pyrrolidin-2-one
• 别名: 2-methyl-6-{[5-oxo-1-(2-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: 9.188422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9683542
• LogD (pH = 7.4): -1.9570212
• Log P: -1.9505869
• 摩尔折射率: 93.1113 cm^3
• 极化性: 35.356243 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