2-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 739181
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(c(c(nc1N)C)C)NCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C12H19N5O/c1-8-9(2)15-12(13)16-11(8)14-7-10(18)17-5-3-4-6-17/h3-7H2,1-2H3,(H3,13,14,15,16)
• InChIKey: BSOYJSDEDYWBMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.75937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6566167
• LogD (pH = 7.4): -0.41784078
• Log P: 0.13581303
• 摩尔折射率: 72.7499 cm^3
• 极化性: 25.899242 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.5
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3