3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 633698
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(c(c(nc1N)CC)C)NCCC(=O)N1CCCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C14H23N5O/c1-3-11-10(2)13(18-14(15)17-11)16-7-6-12(20)19-8-4-5-9-19/h3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: JPQLTFQMSPPZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 6-ethyl-5-methyl-N~4~-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6899176
• LogD (pH = 7.4): 0.5843384
• Log P: 1.0733616
• 摩尔折射率: 82.0762 cm^3
• 极化性: 29.569174 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.06
• LOG S: -2.2
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5