2-methyl-6-(piperidin-3-yl)-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 771239
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(ncnc1)c1cc(CNc2nc(nc(c2)C2CNCCC2)C)ccc1
• Canonical SMILES: Cc1nc(NCc2cccc(c2)n2cncn2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H23N7/c1-14-24-18(16-5-3-7-20-11-16)9-19(25-14)22-10-15-4-2-6-17(8-15)26-13-21-12-23-26/h2,4,6,8-9,12-13,16,20H,3,5,7,10-11H2,1H3,(H,22,24,25)
• InChIKey: ADWOUEZUHQOIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)-N-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-3-yl)-N-{[3-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-3-yl-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.294388
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.388088
• LogD (pH = 7.4): -0.20527774
• Log P: 2.0648675
• 摩尔折射率: 104.8715 cm^3
• 极化性: 38.99167 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.75
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5