N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 822171
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c12c(c(nc(n1)C)NCC1(Cn3nc(cc3C)C)CC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2(CC2)Cn2nc(cc2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H23N7/c1-11-7-12(2)24(22-11)10-17(5-6-17)9-18-15-14-8-19-23(4)16(14)21-13(3)20-15/h7-8H,5-6,9-10H2,1-4H3,(H,18,20,21)
• InChIKey: JHKGYMQMOCIGFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.09254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4236777
• LogD (pH = 7.4): 1.6396949
• Log P: 1.6432616
• 摩尔折射率: 117.5938 cm^3
• 极化性: 35.181633 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.06
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5