N2,N2,5,6-tetramethyl-N4-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 771672
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1c(nc(c(c1NCCc1nc(n[nH]1)c1ccncc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1[nH]nc(n1)c1ccncc1)N(C)C
• InChI: InChI=1S/C17H22N8/c1-11-12(2)20-17(25(3)4)22-15(11)19-10-7-14-21-16(24-23-14)13-5-8-18-9-6-13/h5-6,8-9H,7,10H2,1-4H3,(H,19,20,22)(H,21,23,24)
• InChIKey: DLKXDXYUVGOJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-{2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.998066
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8909794
• LogD (pH = 7.4): 2.1837535
• Log P: 2.581507
• 摩尔折射率: 111.9916 cm^3
• 极化性: 36.528778 Å^3
• 极化表面积: 95.51 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.83
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 6