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

• ChemBase编号: 522900
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(c(nc(C(F)(F)F)cc1)O)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(c1ccc(nc1O)C(F)(F)F)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H17F3N4O2/c1-9-13(11-4-5-21-6-10(11)7-22-9)8-23-15(25)12-2-3-14(17(18,19)20)24-16(12)26/h2-3,7,21H,4-6,8H2,1H3,(H,23,25)(H,24,26)
• InChIKey: KCXZNYHMTNZTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-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: 9.727434
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.75284886
• LogD (pH = 7.4): 0.7840138
• Log P: 1.9490665
• 摩尔折射率: 89.3771 cm^3
• 极化性: 32.605564 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 3
• Log P: 2.22
• LOG S: -2.47
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4