5-butyl-4-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 830996
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CC(CC1)N(C)C
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(C1)N(C)C)N
• InChI: InChI=1S/C15H27N5/c1-5-6-7-13-11(2)17-15(16)18-14(13)20-9-8-12(10-20)19(3)4/h12H,5-10H2,1-4H3,(H2,16,17,18)
• InChIKey: CZRSZPVWEHGANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 5-butyl-4-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.720371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4216998
• LogD (pH = 7.4): 0.39751706
• Log P: 2.5474408
• 摩尔折射率: 86.1322 cm^3
• 极化性: 31.711872 Å^3
• 极化表面积: 58.28 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: 2.33
• LOG S: -2.46
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5