N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 506317
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1cc(C)c(n(c1=O)C)C)(C)C)C
• InChI: InChI=1S/C16H27N3O2/c1-11-8-13(15(21)19(7)12(11)2)14(20)17-9-16(3,4)10-18(5)6/h8H,9-10H2,1-7H3,(H,17,20)
• InChIKey: ZHRVMVUVXWNEEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.696863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.590731
• LogD (pH = 7.4): -1.1731592
• Log P: 0.7402279
• 摩尔折射率: 87.4801 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.03
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5