1-cyclopentyl-4-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 677721
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(cc(n1)C)NCC1CN(C(=O)C1)C1CCCC1)c1c(O)cccc1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C21H26N4O2/c1-14-10-19(24-21(23-14)17-8-4-5-9-18(17)26)22-12-15-11-20(27)25(13-15)16-6-2-3-7-16/h4-5,8-10,15-16,26H,2-3,6-7,11-13H2,1H3,(H,22,23,24)
• InChIKey: NXVYZOQTNJDGKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3588953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6157792
• LogD (pH = 7.4): 2.613926
• Log P: 2.794818
• 摩尔折射率: 116.8211 cm^3
• 极化性: 40.485577 Å^3
• 极化表面积: 78.35 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: 3.1
• LOG S: -2.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5