4-methyl-6-{4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 644406
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(N2CCN(C(=O)c3cc(n4nccc4)ccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N7O/c1-14-12-17(23-19(20)22-14)24-8-10-25(11-9-24)18(27)15-4-2-5-16(13-15)26-7-3-6-21-26/h2-7,12-13H,8-11H2,1H3,(H2,20,22,23)
• InChIKey: FFUGXUPDMARFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[3-(pyrazol-1-yl)benzoyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[3-(1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}-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): -0.09059789
• LogD (pH = 7.4): 1.0568967
• Log P: 1.747474
• 摩尔折射率: 106.0558 cm^3
• 极化性: 38.72314 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: 0.36
• LOG S: -2.16
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3