6-ethyl-5-methyl-N4-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 613583
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(c(nc1N)CC)C)NCCNc1cnccc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCNc1cccnc1
• InChI: InChI=1S/C14H20N6/c1-3-12-10(2)13(20-14(15)19-12)18-8-7-17-11-5-4-6-16-9-11/h4-6,9,17H,3,7-8H2,1-2H3,(H3,15,18,19,20)
• InChIKey: KNCHAICFGZJWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-{2-[(pyridin-3-yl)amino]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[2-(pyridin-3-ylamino)ethyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[2-(pyridin-3-ylamino)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.805342
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6685728
• LogD (pH = 7.4): 0.87917393
• Log P: 1.3689852
• 摩尔折射率: 84.2615 cm^3
• 极化性: 29.702997 Å^3
• 极化表面积: 88.75 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: 3
• 质子供体: 3
• Log P: 1.32
• LOG S: -2.2
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6