N1-(5-methylpyridin-2-yl)-N3-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}propane-1,3-diamine

• ChemBase编号: 836547
• 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)NCCCNc2ncc(cc2)C)c(nn1C)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C17H23N7/c1-11-6-7-14(20-10-11)18-8-5-9-19-16-15-12(2)23-24(4)17(15)22-13(3)21-16/h6-7,10H,5,8-9H2,1-4H3,(H,18,20)(H,19,21,22)
• InChIKey: HOMRFWUBQMBPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-2-yl)-N3-{trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}propane-1,3-diamine
• IUPAC传统名: N1-(5-methylpyridin-2-yl)-N3-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}propane-1,3-diamine
• 别名: (5-methyl-2-pyridinyl){3-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}amine

理论计算性质

JChem

• Acid pKa: 19.411194
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.745751
• LogD (pH = 7.4): 1.8982232
• Log P: 2.0471737
• 摩尔折射率: 109.9752 cm^3
• 极化性: 35.738945 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 2.29
• LOG S: -3.53
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6