N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(2-methylprop-2-en-1-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 540741
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCC(=C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCC(=C)C)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O/c1-5-22(12-16-18-8-9-21(16)4)17(23)14-6-7-15(20-11-14)19-10-13(2)3/h6-9,11H,2,5,10,12H2,1,3-4H3,(H,19,20)
• InChIKey: PGCSCCLYMBGICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(2-methylprop-2-en-1-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-[(2-methylprop-2-en-1-yl)amino]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-[(2-methyl-2-propen-1-yl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.397892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6891584
• LogD (pH = 7.4): 1.3356955
• Log P: 1.3550662
• 摩尔折射率: 93.2646 cm^3
• 极化性: 34.21925 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6