1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 399565
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)CC(C1)Nc1ncnc(c1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1ncnc(c1)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-2-15-9-18(21-12-20-15)22-16-10-19(24)23(11-16)17-7-13-5-3-4-6-14(13)8-17/h3-6,9,12,16-17H,2,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: CUOKFBOVLWZAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-ethylpyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.509106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7925333
• LogD (pH = 7.4): 2.2928326
• Log P: 2.3053148
• 摩尔折射率: 94.8962 cm^3
• 极化性: 35.510544 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4