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

• ChemBase编号: 492560
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c12c(c(nc(n1)C)NCc1nc(sc1)N1CCCC1)cnn2C
• Canonical SMILES: Cc1nc(NCc2csc(n2)N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N7S/c1-10-18-13(12-8-17-21(2)14(12)19-10)16-7-11-9-23-15(20-11)22-5-3-4-6-22/h8-9H,3-7H2,1-2H3,(H,16,18,19)
• InChIKey: OJSMMAYLYHBWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[(2-pyrrolidin-1-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0678868
• LogD (pH = 7.4): 2.2609446
• Log P: 2.264058
• 摩尔折射率: 103.7794 cm^3
• 极化性: 33.859726 Å^3
• 极化表面积: 71.76 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: 0.36
• LOG S: -4.27
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4