6-ethyl-5-methyl-N4-[3-(4-methyl-1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 695050
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)CC)C)NCCCn1ncc(c1)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCCn1ncc(c1)C
• InChI: InChI=1S/C14H22N6/c1-4-12-11(3)13(19-14(15)18-12)16-6-5-7-20-9-10(2)8-17-20/h8-9H,4-7H2,1-3H3,(H3,15,16,18,19)
• InChIKey: HABPNZRALDFERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.806978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35045564
• LogD (pH = 7.4): 1.6235663
• Log P: 2.1151206
• 摩尔折射率: 95.0346 cm^3
• 极化性: 29.797564 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.85
• LOG S: -3.25
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6