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

• ChemBase编号: 728678
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C1CCN(CC1)C(C)C)C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)20-7-5-13(6-8-20)16(22)21-9-14-15(10-21)18-12(3)19(4)17(14)23/h11,13H,5-10H2,1-4H3
• InChIKey: OIPNCEVTDLMCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[1-(propan-2-yl)piperidine-4-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(1-isopropylpiperidine-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(1-isopropyl-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): -3.6365383
• LogD (pH = 7.4): -2.2276235
• Log P: -0.30123907
• 摩尔折射率: 90.3714 cm^3
• 极化性: 34.29388 Å^3
• 极化表面积: 56.22 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: 1.22
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2