N-{2-[bis(propan-2-yl)amino]ethyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 778864
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(=O)cc(C(=O)NCCN(C(C)C)C(C)C)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCN(C(C)C)C(C)C
• InChI: InChI=1S/C16H27N3O2/c1-6-18-9-7-14(11-15(18)20)16(21)17-8-10-19(12(2)3)13(4)5/h7,9,11-13H,6,8,10H2,1-5H3,(H,17,21)
• InChIKey: RWMGGQCEKXURFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[bis(propan-2-yl)amino]ethyl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(diisopropylamino)ethyl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[2-(diisopropylamino)ethyl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.8991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3903902
• LogD (pH = 7.4): -1.1722542
• Log P: 1.0145438
• 摩尔折射率: 86.7626 cm^3
• 极化性: 32.929546 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.46
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7