2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 634126
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)C)C)CC
• InChI: InChI=1S/C20H33N3O2/c1-5-23(6-2)12-11-21-20(25)19-17(14-16-9-7-8-10-16)22(4)15(3)13-18(19)24/h13,16H,5-12,14H2,1-4H3,(H,21,25)
• InChIKey: JBXNAPCBAZZWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.681306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2818085
• LogD (pH = 7.4): 1.4868023
• Log P: 2.4767036
• 摩尔折射率: 105.9322 cm^3
• 极化性: 39.568054 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.4
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5