3,6-dimethyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazin-2-amine

• ChemBase编号: 499228
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(c(nnc1)CCNc1nc(cnc1C)C)C(C)C
• Canonical SMILES: Cc1cnc(c(n1)NCCc1nncn1C(C)C)C
• InChI: InChI=1S/C13H20N6/c1-9(2)19-8-16-18-12(19)5-6-14-13-11(4)15-7-10(3)17-13/h7-9H,5-6H2,1-4H3,(H,14,17)
• InChIKey: UHROHMBLLHGPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazin-2-amine
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-3,6-dimethylpyrazin-2-amine
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3,6-dimethyl-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 19.37721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18087149
• LogD (pH = 7.4): -0.17935276
• Log P: -0.17933337
• 摩尔折射率: 77.3086 cm^3
• 极化性: 27.793358 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 0.83
• LOG S: -1.81
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5