4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 455414
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)CC(Nc2nc(cc(n2)C)C2CCC2)C1)C(C)C
• Canonical SMILES: Cc1nc(NC2CN(C(=O)C2)C(C)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H24N4O/c1-10(2)20-9-13(8-15(20)21)18-16-17-11(3)7-14(19-16)12-5-4-6-12/h7,10,12-13H,4-6,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: ODDVPCHQKMTLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-2-one
• 别名: 4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-isopropylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.57787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6256793
• LogD (pH = 7.4): 1.7043321
• Log P: 1.7054355
• 摩尔折射率: 83.3135 cm^3
• 极化性: 31.375366 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: 2.17
• LOG S: -3.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4