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

• ChemBase编号: 569668
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)Cc1ncccc1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O3/c1-12-21-16-11-24(10-15(16)19(27)22(12)2)18(26)13-7-17(25)23(8-13)9-14-5-3-4-6-20-14/h3-6,13H,7-11H2,1-2H3
• InChIKey: NXTNUMBJQZBIEO-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-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 2,3-dimethyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7445987
• LogD (pH = 7.4): -1.7271384
• Log P: -1.7269108
• 摩尔折射率: 98.008 cm^3
• 极化性: 37.18809 Å^3
• 极化表面积: 86.18 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: 0
• Log P: -0.82
• LOG S: -1.19
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 3