1-tert-butyl-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 392573
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CC(C1)CNc1nc(C2CCCC2)ccn1)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-18(2,3)22-12-13(10-16(22)23)11-20-17-19-9-8-15(21-17)14-6-4-5-7-14/h8-9,13-14H,4-7,10-12H2,1-3H3,(H,19,20,21)
• InChIKey: AKEJBIZBFSXCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.789512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1738613
• LogD (pH = 7.4): 2.187876
• Log P: 2.1880577
• 摩尔折射率: 93.0552 cm^3
• 极化性: 35.13225 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5