7-fluoro-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 360949
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H21FN4O/c1-12-7-18(17-4-3-15(22)8-20(17)26-12)21(27)25-11-19-13(2)24-10-14-9-23-6-5-16(14)19/h3-4,7-8,10,23H,5-6,9,11H2,1-2H3,(H,25,27)
• InChIKey: PPUFMTYPCSNYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.969008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3143886
• LogD (pH = 7.4): 0.2190808
• Log P: 1.7156972
• 摩尔折射率: 102.3671 cm^3
• 极化性: 39.72708 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.13
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3