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

• ChemBase编号: 634299
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(C(=O)N2CCN(c3nc(nc(c3)C)N)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H23N7O/c1-11(2)23-10-13(9-18-23)15(24)22-6-4-21(5-7-22)14-8-12(3)19-16(17)20-14/h8-11H,4-7H2,1-3H3,(H2,17,19,20)
• InChIKey: HJSGITKDQQWVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-isopropylpyrazole-4-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

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): -0.9751282
• LogD (pH = 7.4): 0.17232183
• Log P: 0.86289847
• 摩尔折射率: 105.7649 cm^3
• 极化性: 33.940586 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.66
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3