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

• ChemBase编号: 449818
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(nc1)C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H17F3N4O/c1-10-14(13-4-5-21-6-12(13)8-22-10)9-24-16(25)11-2-3-15(23-7-11)17(18,19)20/h2-3,7-8,21H,4-6,9H2,1H3,(H,24,25)
• InChIKey: QZYAALVVQLINNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6988472
• LogD (pH = 7.4): -0.16660348
• Log P: 1.3299967
• 摩尔折射率: 87.0827 cm^3
• 极化性: 31.919268 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.83
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4