4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 525633
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: N1(C(=O)CC(Nc2nc(nc(c2)C)N)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H18ClN5O/c1-10-6-14(21-16(18)19-10)20-12-7-15(23)22(9-12)8-11-4-2-3-5-13(11)17/h2-6,12H,7-9H2,1H3,(H3,18,19,20,21)
• InChIKey: XTKSWMTYEAFZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
• 别名: 4-[(2-amino-6-methylpyrimidin-4-yl)amino]-1-(2-chlorobenzyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.03723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18599214
• LogD (pH = 7.4): 0.9048477
• Log P: 1.6703669
• 摩尔折射率: 91.9857 cm^3
• 极化性: 33.75555 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4