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

• ChemBase编号: 449339
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(cc(nc1N)C)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C17H21N5O/c1-12-9-15(21-17(18)19-12)20-14-10-16(23)22(11-14)8-7-13-5-3-2-4-6-13/h2-6,9,14H,7-8,10-11H2,1H3,(H3,18,19,20,21)
• InChIKey: DGNILANYJCUFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.03724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.501376
• LogD (pH = 7.4): 0.5894626
• Log P: 1.3549833
• 摩尔折射率: 91.9359 cm^3
• 极化性: 33.702 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: 2.19
• LOG S: -3.34
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5