2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 493801
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H14F3N3O2/c1-24(10-12-4-2-3-11-9-22-8-7-13(11)12)17(26)14-5-6-15(18(19,20)21)23-16(14)25/h2-9H,10H2,1H3,(H,23,25)
• InChIKey: RFMIKKGCNZLWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-(5-isoquinolinylmethyl)-N-methyl-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.750381
• Log P: 3.7544343
• 摩尔折射率: 89.5749 cm^3
• 极化性: 33.788624 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.643663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.644845

Provided by Chembridge

• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1