4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 588703
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc(c1CC)C)N)NC1CC(=O)N(C1)c1ccc(cc1)C
• Canonical SMILES: CCc1c(NC2CN(C(=O)C2)c2ccc(cc2)C)nc(nc1C)N
• InChI: InChI=1S/C18H23N5O/c1-4-15-12(3)20-18(19)22-17(15)21-13-9-16(24)23(10-13)14-7-5-11(2)6-8-14/h5-8,13H,4,9-10H2,1-3H3,(H3,19,20,21,22)
• InChIKey: MEGZLMVRGRSJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
• 别名: 4-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.70807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67993104
• LogD (pH = 7.4): 1.9203635
• Log P: 2.4712188
• 摩尔折射率: 97.0293 cm^3
• 极化性: 35.376133 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: 3.24
• LOG S: -3.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4