4-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 791992
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C1)CNc1cc(C2CC2)ncn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C15H22N4O2/c1-21-5-4-19-9-11(6-15(19)20)8-16-14-7-13(12-2-3-12)17-10-18-14/h7,10-12H,2-6,8-9H2,1H3,(H,16,17,18)
• InChIKey: AUNLCWNDZAWFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26818794
• LogD (pH = 7.4): 0.105897285
• Log P: 0.11365677
• 摩尔折射率: 81.4586 cm^3
• 极化性: 30.323505 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.73
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7