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

• ChemBase编号: 435944
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c12c(nc(nc1N1CCN(c3nc(nc(c3)C)N)CC1)C(C)C)n(nc2)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H25N9/c1-11(2)15-23-16-13(10-20-25(16)4)17(24-15)27-7-5-26(6-8-27)14-9-12(3)21-18(19)22-14/h9-11H,5-8H2,1-4H3,(H2,19,21,22)
• InChIKey: RRVBIKHIOMNQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-(4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-[4-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018991
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0011443
• LogD (pH = 7.4): 2.1945038
• Log P: 2.8844855
• 摩尔折射率: 119.2382 cm^3
• 极化性: 39.02994 Å^3
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 101.88 Å^2
• 可自由旋转的化学键: 3