6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 388965
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1CN(Cc3occc3)CCC1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16-11-22(10-15(16)17(23)20-12)18(24)13-4-2-6-21(8-13)9-14-5-3-7-25-14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,19,20,23)
• InChIKey: XTBWWACHLVLUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.291295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3202112
• LogD (pH = 7.4): -1.5975335
• Log P: -0.68873423
• 摩尔折射率: 93.1568 cm^3
• 极化性: 35.252113 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3