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

• ChemBase编号: 578303
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: n1c(nc(cc1NCCNc1cnccc1)C)N
• Canonical SMILES: Cc1cc(NCCNc2cccnc2)nc(n1)N
• InChI: InChI=1S/C12H16N6/c1-9-7-11(18-12(13)17-9)16-6-5-15-10-3-2-4-14-8-10/h2-4,7-8,15H,5-6H2,1H3,(H3,13,16,17,18)
• InChIKey: FCEKZJLEFMSZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.047249
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9832189
• LogD (pH = 7.4): -0.640732
• Log P: 0.15502793
• 摩尔折射率: 74.5934 cm^3
• 极化性: 26.100914 Å^3
• 极化表面积: 88.75 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: 3
• 质子供体: 3
• Log P: 0.33
• LOG S: -1.11
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5