4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 790582
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: n1c(c(cnc1N)C)NC1CC(=O)N(C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nc(N)ncc1C
• InChI: InChI=1S/C12H19N5O2/c1-8-6-14-12(13)16-11(8)15-9-5-10(18)17(7-9)3-4-19-2/h6,9H,3-5,7H2,1-2H3,(H3,13,14,15,16)
• InChIKey: KXYYIIHJQZFVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-5-methylpyrimidin-4-yl)amino]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.632198
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5915983
• LogD (pH = 7.4): -0.51538867
• Log P: -0.32307523
• 摩尔折射率: 74.0615 cm^3
• 极化性: 26.70233 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.4
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5