1-{[2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 823371
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c(cnc1NCc1c(CN2C(=O)CCC2)cccc1)C)N(C)C
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-14-11-20-19(22-18(14)23(2)3)21-12-15-7-4-5-8-16(15)13-24-10-6-9-17(24)25/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: BIIVSFLXOSDASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 1-[2-({[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}methyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.404517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3815099
• LogD (pH = 7.4): 2.4201827
• Log P: 2.5369895
• 摩尔折射率: 102.9672 cm^3
• 极化性: 37.37636 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6