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

• ChemBase编号: 795372
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(sc1)c1ncccn1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2csc(n2)c2ncccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H18N8S/c1-3-5-13-23-14(12-9-21-25(2)16(12)24-13)20-8-11-10-26-17(22-11)15-18-6-4-7-19-15/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,20,23,24)
• InChIKey: NNDLXHDMYGGSPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.659569
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.761631
• LogD (pH = 7.4): 2.8902538
• Log P: 2.892169
• 摩尔折射率: 133.6052 cm^3
• 极化性: 37.61218 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6