2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 702379
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(c(c(nc1N)C)CCCC)NCC(=O)N1CCCC1
• Canonical SMILES: CCCCc1c(NCC(=O)N2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C15H25N5O/c1-3-4-7-12-11(2)18-15(16)19-14(12)17-10-13(21)20-8-5-6-9-20/h3-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: ITHGVDPFOYEOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(2-amino-5-butyl-6-methylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethanone
• 别名: 5-butyl-6-methyl-N~4~-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.643309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30892506
• LogD (pH = 7.4): 0.9485068
• Log P: 1.469519
• 摩尔折射率: 86.5529 cm^3
• 极化性: 31.405588 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.82
• LOG S: -3.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6