4-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(3-methoxyphenyl)pyrrolidin-2-one

• ChemBase编号: 713400
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)Nc1nc(nc(c1)N)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(CC1=O)Nc1cc(N)nc(n1)C
• InChI: InChI=1S/C16H19N5O2/c1-10-18-14(17)8-15(19-10)20-11-6-16(22)21(9-11)12-4-3-5-13(7-12)23-2/h3-5,7-8,11H,6,9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: CBLNSEIPLKTYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(3-methoxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(3-methoxyphenyl)pyrrolidin-2-one
• 别名: 4-[(6-amino-2-methylpyrimidin-4-yl)amino]-1-(3-methoxyphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.499613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0757728
• LogD (pH = 7.4): 0.28186527
• Log P: 1.3202701
• 摩尔折射率: 89.2095 cm^3
• 极化性: 32.542286 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.52
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4