2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 788298
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(c(c[nH]n1)CNc1nc(nc(c1)C1CCNCC1)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2c[nH]nc2c2cccs2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C18H22N6S/c1-12-22-15(13-4-6-19-7-5-13)9-17(23-12)20-10-14-11-21-24-18(14)16-3-2-8-25-16/h2-3,8-9,11,13,19H,4-7,10H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: QCQXJRLMYGGFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.896207
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7931704
• LogD (pH = 7.4): 0.17280948
• Log P: 2.6713471
• 摩尔折射率: 102.8312 cm^3
• 极化性: 39.221916 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -2.79
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5