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

• ChemBase编号: 699866
• 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)C1CCNCC1)C)c1cnccc1
• Canonical SMILES: Cc1nc(NCCc2[nH]nc(n2)c2cccnc2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C19H24N8/c1-13-23-16(14-4-8-20-9-5-14)11-18(24-13)22-10-6-17-25-19(27-26-17)15-3-2-7-21-12-15/h2-3,7,11-12,14,20H,4-6,8-10H2,1H3,(H,22,23,24)(H,25,26,27)
• InChIKey: ADHSCESRHJYOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-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-4-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-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: 9.368288
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6520014
• LogD (pH = 7.4): -0.6576345
• Log P: 0.9811617
• 摩尔折射率: 117.6318 cm^3
• 极化性: 39.869656 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: 1.42
• LOG S: -2.06
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 6