N3-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(5-methylpyridin-2-yl)propane-1,3-diamine

• ChemBase编号: 342764
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H23N7/c1-13-5-6-17(22-11-13)19-8-4-9-20-18-21-10-7-16(23-18)15-12-25(3)24-14(15)2/h5-7,10-12H,4,8-9H2,1-3H3,(H,19,22)(H,20,21,23)
• InChIKey: SJUZNSMOAMBXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• IUPAC传统名: N3-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-N1-(5-methylpyridin-2-yl)propane-1,3-diamine
• 别名: N-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N'-(5-methylpyridin-2-yl)propane-1,3-diamine

理论计算性质

JChem

• Acid pKa: 15.67178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7965012
• LogD (pH = 7.4): 1.871227
• Log P: 2.0182707
• 摩尔折射率: 113.4672 cm^3
• 极化性: 38.094692 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7