4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one

• ChemBase编号: 603058
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c(c(nc1N)C)CC)NCC1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: CCc1c(NCC2CC(=O)N(C2)c2ccccc2)nc(nc1C)N
• InChI: InChI=1S/C18H23N5O/c1-3-15-12(2)21-18(19)22-17(15)20-10-13-9-16(24)23(11-13)14-7-5-4-6-8-14/h4-8,13H,3,9-11H2,1-2H3,(H3,19,20,21,22)
• InChIKey: LPYOJDOMNVUBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one
• 别名: 4-{[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]methyl}-1-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.766647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04429243
• LogD (pH = 7.4): 1.2676417
• Log P: 1.8466446
• 摩尔折射率: 97.0821 cm^3
• 极化性: 35.453415 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.27
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5