2-methyl-6-[2-(pyrrolidin-1-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 562293
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c12c(ncn(c1=O)CCN1CCCC1)cn(n2)C
• Canonical SMILES: O=c1n(CCN2CCCC2)cnc2c1nn(c2)C
• InChI: InChI=1S/C12H17N5O/c1-15-8-10-11(14-15)12(18)17(9-13-10)7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3
• InChIKey: MKOLGHCZNHGGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyrrolidin-1-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(1-pyrrolidinyl)ethyl]-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2103508
• LogD (pH = 7.4): -0.4558448
• Log P: 0.18657023
• 摩尔折射率: 81.8876 cm^3
• 极化性: 25.440643 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.71
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3