5-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 494741
• 分子式: C17H21N7S
• 平均质量: 355.46054
• 单一同位素质量: 355.15791471
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H21N7S/c1-23-15-11(8-19-23)16(22-14(21-15)10-4-2-3-5-10)24-7-6-12-13(9-24)25-17(18)20-12/h8,10H,2-7,9H2,1H3,(H2,18,20)
• InChIKey: ACBMAQIPKBLGID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.750538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1916413
• LogD (pH = 7.4): 3.2288034
• Log P: 3.2292993
• 摩尔折射率: 110.3843 cm^3
• 极化性: 36.729263 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -5.14
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 2