1,3-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 749707
• 分子式: C18H30N6S
• 平均质量: 362.536
• 单一同位素质量: 362.22526599
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCCC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H30N6S/c1-14-15-16(23(3)21-14)20-17(25-15)19-13-18(7-5-4-6-8-18)24-11-9-22(2)10-12-24/h4-13H2,1-3H3,(H,19,20)
• InChIKey: SXRPMLRGGWJWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.36321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59543705
• LogD (pH = 7.4): 1.1119019
• Log P: 2.4295464
• 摩尔折射率: 115.4658 cm^3
• 极化性: 40.116062 Å^3
• 极化表面积: 49.22 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: 2.35
• LOG S: -2.84
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4