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

• ChemBase编号: 837730
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: C1(=O)N(CCC1Nc1nc(nc(c1)C1CCNCC1)C)C
• Canonical SMILES: Cc1nc(NC2CCN(C2=O)C)cc(n1)C1CCNCC1
• InChI: InChI=1S/C15H23N5O/c1-10-17-13(11-3-6-16-7-4-11)9-14(18-10)19-12-5-8-20(2)15(12)21/h9,11-12,16H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: PLMKBFAVMUHADX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2162063
• LogD (pH = 7.4): -2.2656553
• Log P: 0.23234993
• 摩尔折射率: 83.219 cm^3
• 极化性: 31.062757 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.53
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3