6-{[1-(furan-2-yl)ethyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 615767
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C(=O)(c1cnc(NC(c2occc2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC(c1ccco1)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H22N4O2/c1-16(21-8-5-13-29-21)25-22-12-10-18(14-24-22)23(28)27(2)15-19-11-9-17-6-3-4-7-20(17)26-19/h3-14,16H,15H2,1-2H3,(H,24,25)
• InChIKey: ZAGYODJYDKMWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(furan-2-yl)ethyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(furan-2-yl)ethyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-{[1-(2-furyl)ethyl]amino}-N-methyl-N-(quinolin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 17.00642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1750503
• LogD (pH = 7.4): 3.2841141
• Log P: 3.285696
• 摩尔折射率: 112.7142 cm^3
• 极化性: 43.435272 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6