1-[3-({[2-(dimethylamino)pyrimidin-5-yl]methyl}amino)phenyl]pyrrolidin-2-one

• ChemBase编号: 559458
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)CCC1)c1cc(NCc2cnc(nc2)N(C)C)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)NCc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H21N5O/c1-21(2)17-19-11-13(12-20-17)10-18-14-5-3-6-15(9-14)22-8-4-7-16(22)23/h3,5-6,9,11-12,18H,4,7-8,10H2,1-2H3
• InChIKey: BKNLENBLTNPDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(dimethylamino)pyrimidin-5-yl]methyl}amino)phenyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({[2-(dimethylamino)pyrimidin-5-yl]methyl}amino)phenyl]pyrrolidin-2-one
• 别名: 1-[3-({[2-(dimethylamino)-5-pyrimidinyl]methyl}amino)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3578185
• LogD (pH = 7.4): 1.3625356
• Log P: 1.362596
• 摩尔折射率: 92.7775 cm^3
• 极化性: 33.767498 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.5
• LOG S: -2.75
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5