6-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 710687
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(ncn(c1=O)CC1CN(Cc3occc3)CCC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H21N5O2/c1-20-11-15-16(19-20)17(23)22(12-18-15)9-13-4-2-6-21(8-13)10-14-5-3-7-24-14/h3,5,7,11-13H,2,4,6,8-10H2,1H3
• InChIKey: OEJWBLMCEWCVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{[1-(2-furylmethyl)-3-piperidinyl]methyl}-2-methyl-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): -1.5408298
• LogD (pH = 7.4): 0.23314598
• Log P: 1.0758116
• 摩尔折射率: 103.5013 cm^3
• 极化性: 33.741768 Å^3
• 极化表面积: 66.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.78
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 4