1-(2-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine

• ChemBase编号: 529211
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c12c([nH]c(n1)C(CN1CCN(CC1)C)(C)C)c(nn2C1CCCC1)C
• Canonical SMILES: CN1CCN(CC1)CC(c1[nH]c2c(n1)n(nc2C)C1CCCC1)(C)C
• InChI: InChI=1S/C19H32N6/c1-14-16-17(25(22-14)15-7-5-6-8-15)21-18(20-16)19(2,3)13-24-11-9-23(4)10-12-24/h15H,5-13H2,1-4H3,(H,20,21)
• InChIKey: OXRMIVMYFPLTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-cyclopentyl-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine
• IUPAC传统名: 1-(2-{1-cyclopentyl-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-methylpropyl)-4-methylpiperazine
• 别名: 1-cyclopentyl-5-[1,1-dimethyl-2-(4-methyl-1-piperazinyl)ethyl]-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.875368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42290816
• LogD (pH = 7.4): 1.4011263
• Log P: 2.2490554
• 摩尔折射率: 112.7734 cm^3
• 极化性: 39.77022 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.35
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4