N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 619099
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(cc(nc1N)N(Cc1ncc(cc1)CC)C)N1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C17H24N6/c1-3-13-6-7-14(19-11-13)12-22(2)15-10-16(21-17(18)20-15)23-8-4-5-9-23/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H2,18,20,21)
• InChIKey: OILMDAHSHHGXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-ethylpyridin-2-yl)methyl]-N4-methyl-6-(pyrrolidin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(5-ethylpyridin-2-yl)methyl]-N~4~-methyl-6-pyrrolidin-1-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.026182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9391389
• LogD (pH = 7.4): 3.1507628
• Log P: 3.2566583
• 摩尔折射率: 95.9696 cm^3
• 极化性: 34.5663 Å^3
• 极化表面积: 71.17 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: 1
• Log P: 3.42
• LOG S: -3.1
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5