4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine

• ChemBase编号: 393573
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CCN(CC2)CCCn2nc(cc2C)C)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N7O/c1-13-11-14(2)24(21-13)6-4-5-22-7-9-23(10-8-22)15-12-16(25-3)20-17(18)19-15/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
• InChIKey: ZNCFNTJGJKRPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine
• 别名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.352177
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7679893
• LogD (pH = 7.4): 0.823746
• Log P: 1.506475
• 摩尔折射率: 112.5366 cm^3
• 极化性: 36.884254 Å^3
• 极化表面积: 85.33 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.1
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 6