N2-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 708231
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(c(cnc1NC(c1n(ncc1)C)COC)C)N(C)C
• Canonical SMILES: COCC(c1ccnn1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6O/c1-10-8-15-14(18-13(10)19(2)3)17-11(9-21-5)12-6-7-16-20(12)4/h6-8,11H,9H2,1-5H3,(H,15,17,18)
• InChIKey: VSNDBGWCICEHHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.454313
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38224405
• LogD (pH = 7.4): 1.4006429
• Log P: 1.5023482
• 摩尔折射率: 96.7526 cm^3
• 极化性: 30.6562 Å^3
• 极化表面积: 68.1 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.29
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6