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

• ChemBase编号: 527912
• 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)C1CNCCC1)C)c1sccc1
• Canonical SMILES: Cc1nc(NCc2c[nH]nc2c2cccs2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C18H22N6S/c1-12-22-15(13-4-2-6-19-9-13)8-17(23-12)20-10-14-11-21-24-18(14)16-5-3-7-25-16/h3,5,7-8,11,13,19H,2,4,6,9-10H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: XZFIPHLUJLSLQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896185
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6353778
• LogD (pH = 7.4): 0.5471649
• Log P: 2.8172867
• 摩尔折射率: 102.6772 cm^3
• 极化性: 39.221542 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: 2.53
• LOG S: -2.94
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5