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

• ChemBase编号: 365526
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12nc(nc(c1cnn2C)NCC1(Cn2c(ncc2)C)CC1)C(C)C
• Canonical SMILES: CC(c1nc(NCC2(CC2)Cn2ccnc2C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H25N7/c1-12(2)15-22-16(14-9-21-24(4)17(14)23-15)20-10-18(5-6-18)11-25-8-7-19-13(25)3/h7-9,12H,5-6,10-11H2,1-4H3,(H,20,22,23)
• InChIKey: VAJZRPJNXMUMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.037033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3151294
• LogD (pH = 7.4): 2.1666625
• Log P: 2.416577
• 摩尔折射率: 110.4428 cm^3
• 极化性: 37.107933 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.87
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6