1,3-dimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 474344
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CNc1sc2c(n1)n(nc2C)C)N1CCCCC1
• InChI: InChI=1S/C19H23N5OS/c1-13-16-17(23(2)22-13)21-19(26-16)20-12-14-6-8-15(9-7-14)18(25)24-10-4-3-5-11-24/h6-9H,3-5,10-12H2,1-2H3,(H,20,21)
• InChIKey: STKKQHZFHFAABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-{[4-(piperidine-1-carbonyl)phenyl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[4-(piperidin-1-ylcarbonyl)benzyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.063158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7130637
• LogD (pH = 7.4): 2.7135682
• Log P: 2.7135746
• 摩尔折射率: 116.1192 cm^3
• 极化性: 39.173225 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4