1-(3-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 437659
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(cc(nc1C)C(C)C)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H24N4O/c1-11(2)13-10-14(18-12(3)17-13)16-7-5-9-19-8-4-6-15(19)20/h10-11H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: MNEYMIIDNXARCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
• 别名: 1-{3-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]propyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4042351
• LogD (pH = 7.4): 1.5965111
• Log P: 1.69212
• 摩尔折射率: 81.6979 cm^3
• 极化性: 30.258404 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.31
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6