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

• ChemBase编号: 861895
• 分子式: C15H18N8
• 平均质量: 310.35702
• 单一同位素质量: 310.16544262
• SMILES: n1c(n[nH]c1CCNc1nc(nc(c1)CN)C)c1cnccc1
• Canonical SMILES: NCc1cc(NCCc2[nH]nc(n2)c2cccnc2)nc(n1)C
• InChI: InChI=1S/C15H18N8/c1-10-19-12(8-16)7-14(20-10)18-6-4-13-21-15(23-22-13)11-3-2-5-17-9-11/h2-3,5,7,9H,4,6,8,16H2,1H3,(H,18,19,20)(H,21,22,23)
• InChIKey: OKRUGHYBNMGUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-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: 9.536149
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8876387
• LogD (pH = 7.4): -0.19977565
• Log P: 0.6759957
• 摩尔折射率: 100.5599 cm^3
• 极化性: 33.30966 Å^3
• 极化表面积: 118.29 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: 0.12
• LOG S: -1.87
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 6