1-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 535439
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCN1CCN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H25N5O/c1-14-7-8-16(15(2)21-14)17-9-10-20-19(22-17)23(3)12-13-24-11-5-4-6-18(24)25/h7-10H,4-6,11-13H2,1-3H3
• InChIKey: GTVXZFSHYDYGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3432089
• LogD (pH = 7.4): 1.8204223
• Log P: 1.8318194
• 摩尔折射率: 98.6738 cm^3
• 极化性: 38.47469 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5