6-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 515396
• 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(C2)C(=O)C1CCN(C(=O)C2CCC2)CC1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N4O3/c1-12-20-16-11-23(10-15(16)19(26)21(12)2)18(25)14-6-8-22(9-7-14)17(24)13-4-3-5-13/h13-14H,3-11H2,1-2H3
• InChIKey: DSOGMURKZZEZPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(1-cyclobutanecarbonylpiperidine-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(cyclobutylcarbonyl)-4-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): -0.62336636
• LogD (pH = 7.4): -0.62336284
• Log P: -0.62336284
• 摩尔折射率: 97.4754 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: 0.67
• LOG S: -2.39
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2