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

• ChemBase编号: 591286
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCC(=O)N1CCCC1
• Canonical SMILES: CCCCc1c(NCCC(=O)N2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C16H27N5O/c1-3-4-7-13-12(2)19-16(17)20-15(13)18-9-8-14(22)21-10-5-6-11-21/h3-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: FTDYNQPPYOLKHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.745424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09327358
• LogD (pH = 7.4): 1.1342299
• Log P: 1.7065318
• 摩尔折射率: 91.2523 cm^3
• 极化性: 33.243668 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.24
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7