N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 349162
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCc2oc(cc2)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCc1ccc(o1)C)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-4-24(13-18-20-9-10-23(18)3)19(25)15-6-8-17(21-11-15)22-12-16-7-5-14(2)26-16/h5-11H,4,12-13H2,1-3H3,(H,21,22)
• InChIKey: QLHSYRSRWMGTGF-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-{[(5-methylfuran-2-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-{[(5-methylfuran-2-yl)methyl]amino}-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-{[(5-methyl-2-furyl)methyl]amino}-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 17.59273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70428914
• LogD (pH = 7.4): 1.3454565
• Log P: 1.3647361
• 摩尔折射率: 101.9731 cm^3
• 极化性: 37.17394 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.92
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6