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

• ChemBase编号: 526664
• 分子式: C14H16N8
• 平均质量: 296.33044
• 单一同位素质量: 296.14979255
• SMILES: n1(c2c(CNc3nc(ccn3)NCC)cccn2)ncnc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C14H16N8/c1-2-16-12-5-7-18-14(21-12)19-8-11-4-3-6-17-13(11)22-10-15-9-20-22/h3-7,9-10H,2,8H2,1H3,(H2,16,18,19,21)
• InChIKey: DEDOQNIQWXOUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.68596
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.15037341
• LogD (pH = 7.4): 0.92604995
• Log P: 1.1259003
• 摩尔折射率: 88.423 cm^3
• 极化性: 30.578304 Å^3
• 极化表面积: 93.44 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: 1.45
• LOG S: -2.6
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 6