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

• ChemBase编号: 824065
• 分子式: C17H28N6S
• 平均质量: 348.50942
• 单一同位素质量: 348.20961593
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H28N6S/c1-13-14-15(22(3)20-13)19-16(24-14)18-12-17(6-4-5-7-17)23-10-8-21(2)9-11-23/h4-12H2,1-3H3,(H,18,19)
• InChIKey: ADIVTXUTFJGBQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9091634
• LogD (pH = 7.4): 0.839436
• Log P: 1.9849776
• 摩尔折射率: 110.8648 cm^3
• 极化性: 38.275604 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: 1.78
• LOG S: -2.25
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4