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

• ChemBase编号: 614609
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(c(nc(n2)C)NCC2(Cn3c(ncc3)C)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2ccnc2C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C17H23N7/c1-11-14-15(20-12(2)21-16(14)23(4)22-11)19-9-17(5-6-17)10-24-8-7-18-13(24)3/h7-8H,5-6,9-10H2,1-4H3,(H,19,20,21)
• InChIKey: JUHCFRWCIWSYLX-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.41

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.98403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33006188
• LogD (pH = 7.4): 1.1817567
• Log P: 1.4316735
• 摩尔折射率: 105.8329 cm^3
• 极化性: 35.189064 Å^3
• 极化表面积: 73.45 Å^2