N2-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase编号: 327018
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCNc1c(cncc1)C
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCNc1ccncc1C
• InChI: InChI=1S/C16H19N7/c1-12-9-17-5-3-14(12)18-7-8-20-16-19-6-4-15(22-16)13-10-21-23(2)11-13/h3-6,9-11H,7-8H2,1-2H3,(H,17,18)(H,19,20,22)
• InChIKey: IJXDITNSEMOKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: N-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.113209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.24549212
• LogD (pH = 7.4): 0.30024743
• Log P: 1.2324833
• 摩尔折射率: 103.6968 cm^3
• 极化性: 34.484993 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: 2.37
• LOG S: -3.48
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6