N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 333459
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n12c(nc(cc1NCCNc1nccc(c1)C)C)ccn2
• Canonical SMILES: Cc1ccnc(c1)NCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C15H18N6/c1-11-3-5-16-13(9-11)17-7-8-18-15-10-12(2)20-14-4-6-19-21(14)15/h3-6,9-10,18H,7-8H2,1-2H3,(H,16,17)
• InChIKey: VBJOJQQMIKZCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: (5-methylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(4-methyl-2-pyridinyl)amino]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1542003
• LogD (pH = 7.4): 1.2171043
• Log P: 1.5111175
• 摩尔折射率: 95.2928 cm^3
• 极化性: 30.567736 Å^3
• 极化表面积: 67.14 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: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.18
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 5