N4,N4,5-trimethyl-N2-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 578484
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NC(CCn1nccc1)C)C)N(C)C
• Canonical SMILES: CC(Nc1ncc(c(n1)N(C)C)C)CCn1cccn1
• InChI: InChI=1S/C14H22N6/c1-11-10-15-14(18-13(11)19(3)4)17-12(2)6-9-20-8-5-7-16-20/h5,7-8,10,12H,6,9H2,1-4H3,(H,15,17,18)
• InChIKey: SQJKKKOUFNYUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[4-(pyrazol-1-yl)butan-2-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-methyl-3-(1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.189613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9598793
• LogD (pH = 7.4): 2.0027866
• Log P: 2.123338
• 摩尔折射率: 94.922 cm^3
• 极化性: 29.951283 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.52
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6