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

• ChemBase编号: 663170
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(ncn(c1=O)CC1(N3CCN(CC3)C)CCCC1)cn(n2)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C17H26N6O/c1-20-7-9-23(10-8-20)17(5-3-4-6-17)12-22-13-18-14-11-21(2)19-15(14)16(22)24/h11,13H,3-10,12H2,1-2H3
• InChIKey: PZGCNSNKRDXHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{[1-(4-methyl-1-piperazinyl)cyclopentyl]methyl}-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.70157
• LogD (pH = 7.4): 0.07280084
• Log P: 0.90636295
• 摩尔折射率: 106.6995 cm^3
• 极化性: 35.42817 Å^3
• 极化表面积: 56.97 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: 0
• Log P: -0.95
• LOG S: -2.11
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3