2-methyl-6-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 443020
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1c(n[nH]c1CCNc1nc(nc(c1)C1CNCCC1)C)c1cnccc1
• Canonical SMILES: Cc1nc(NCCc2[nH]nc(n2)c2cccnc2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C19H24N8/c1-13-23-16(14-4-2-7-20-11-14)10-18(24-13)22-9-6-17-25-19(27-26-17)15-5-3-8-21-12-15/h3,5,8,10,12,14,20H,2,4,6-7,9,11H2,1H3,(H,22,23,24)(H,25,26,27)
• InChIKey: LHBGJLQLBDWQBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286846
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.494924
• LogD (pH = 7.4): -0.2903659
• Log P: 1.222856
• 摩尔折射率: 117.4778 cm^3
• 极化性: 39.86928 Å^3
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.58
• LOG S: -2.2
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6