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

• ChemBase编号: 610932
• 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(C(=O)C1(CN(CCC1)CC)C)C2)C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H26N4O2/c1-5-20-8-6-7-17(3,11-20)16(23)21-9-13-14(10-21)18-12(2)19(4)15(13)22/h5-11H2,1-4H3
• InChIKey: QFNHQJCJVSJLJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-3-methylpiperidine-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(1-ethyl-3-methylpiperidine-3-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(1-ethyl-3-methyl-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): -3.426951
• LogD (pH = 7.4): -2.2752838
• Log P: -0.005892329
• 摩尔折射率: 90.2996 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: 1.46
• LOG S: -2.77
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2