N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 482117
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)C)C)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Nc1nc(NCCCc2c(C)[nH]nc2C)c(c(n1)C)C
• InChI: InChI=1S/C14H22N6/c1-8-9(2)17-14(15)18-13(8)16-7-5-6-12-10(3)19-20-11(12)4/h5-7H2,1-4H3,(H,19,20)(H3,15,16,17,18)
• InChIKey: UMGAUDCUSCKZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.39419
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.112593606
• LogD (pH = 7.4): 1.0949756
• Log P: 1.7044412
• 摩尔折射率: 84.9059 cm^3
• 极化性: 29.719872 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 3.16
• LOG S: -3.3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5