N4-{2-[bis(propan-2-yl)amino]ethyl}-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 706861
• 分子式: C14H27N5
• 平均质量: 265.39768
• 单一同位素质量: 265.22664589
• SMILES: n1c(c(cnc1N)CC)NCCN(C(C)C)C(C)C
• Canonical SMILES: CCc1cnc(nc1NCCN(C(C)C)C(C)C)N
• InChI: InChI=1S/C14H27N5/c1-6-12-9-17-14(15)18-13(12)16-7-8-19(10(2)3)11(4)5/h9-11H,6-8H2,1-5H3,(H3,15,16,17,18)
• InChIKey: SKTSLMFOPGLKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[bis(propan-2-yl)amino]ethyl}-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(diisopropylamino)ethyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(diisopropylamino)ethyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.584478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1914308
• LogD (pH = 7.4): -0.12903161
• Log P: 2.4902318
• 摩尔折射率: 83.8721 cm^3
• 极化性: 30.679049 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -1.89
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7