6-methyl-2-(pyridin-3-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 718440
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(c(cn[nH]1)CNc1nc(nc(c1)C)c1cnccc1)c1sccc1
• Canonical SMILES: Cc1cc(NCc2cn[nH]c2c2cccs2)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6S/c1-12-8-16(23-18(22-12)13-4-2-6-19-9-13)20-10-14-11-21-24-17(14)15-5-3-7-25-15/h2-9,11H,10H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: YUKPLZOUGYYYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyridin-3-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(pyridin-3-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}pyrimidin-4-amine
• 别名: 6-methyl-2-pyridin-3-yl-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.563062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2376063
• LogD (pH = 7.4): 2.7379391
• Log P: 2.7532043
• 摩尔折射率: 111.2789 cm^3
• 极化性: 38.668022 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.99
• LOG S: -4.3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5