5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 4671
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(=O)c(c(c(CC)c(C)[nH]1)Cc1cccc(C)c1)N(C)CCOC
• Canonical SMILES: COCCN(c1c(=O)[nH]c(c(c1Cc1cccc(c1)C)CC)C)C
• InChI: InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
• InChIKey: USWKTQVAABDFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1H-pyridin-2-one
• 别名: 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE

登记号

• PubChem SID: 160968103; 99443489
• PubChem CID: 486953

理论计算性质

JChem

• Acid pKa: 11.818004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0921264
• LogD (pH = 7.4): 3.1262002
• Log P: 3.1266675
• 摩尔折射率: 101.5043 cm^3
• 极化性: 37.862953 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.18
• LOG S: -3.61
• 溶解度: 8.12e-02 g/l

详细说明

DrugBank - DB07018

Drug information: experimental