4-methyl-6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 547347
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N)C)C
• InChI: InChI=1S/C18H27N7O/c1-12(2)9-14-11-15(23(4)22-14)17(26)25-7-5-24(6-8-25)16-10-13(3)20-18(19)21-16/h10-12H,5-9H2,1-4H3,(H2,19,20,21)
• InChIKey: JTAXUZBCKIWIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26508862
• LogD (pH = 7.4): 0.88243294
• Log P: 1.5730104
• 摩尔折射率: 114.843 cm^3
• 极化性: 37.532917 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4