1,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 542449
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12c(c(nc(n1)C)NCc1nc(sc1)N1CCOCC1)cnn2C
• Canonical SMILES: Cc1nc(NCc2csc(n2)N2CCOCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7OS/c1-10-18-13(12-8-17-21(2)14(12)19-10)16-7-11-9-24-15(20-11)22-3-5-23-6-4-22/h8-9H,3-7H2,1-2H3,(H,16,18,19)
• InChIKey: URCTZEXOEXGYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.686548
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4003197
• LogD (pH = 7.4): 1.5932809
• Log P: 1.596393
• 摩尔折射率: 105.3129 cm^3
• 极化性: 34.584187 Å^3
• 极化表面积: 80.99 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -3.31
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4