1-cyclopentyl-5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-2-one

• ChemBase编号: 384227
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)CC1)C1CCCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-12-20-16-11-22(10-15(16)19(26)21(12)2)18(25)13-7-8-17(24)23(9-13)14-5-3-4-6-14/h13-14H,3-11H2,1-2H3
• InChIKey: PJOZFENIXDDXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidin-2-one
• 别名: 6-[(1-cyclopentyl-6-oxo-3-piperidinyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5159162
• LogD (pH = 7.4): -0.51591295
• Log P: -0.5159129
• 摩尔折射率: 97.0887 cm^3
• 极化性: 36.96732 Å^3
• 极化表面积: 73.29 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: 0.85
• LOG S: -2.54
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2