4-{[(3-chloro-2,6-difluorophenyl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 451164
• 分子式: C16H16ClF2N3O
• 平均质量: 339.7675464
• 单一同位素质量: 339.09499627
• SMILES: c1(c(c(ccc1F)Cl)F)CNc1cc(C(=O)NC(C)C)ncc1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C16H16ClF2N3O/c1-9(2)22-16(23)14-7-10(5-6-20-14)21-8-11-13(18)4-3-12(17)15(11)19/h3-7,9H,8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: PTOZZMZZOPJHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-chloro-2,6-difluorophenyl)methyl]amino}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(3-chloro-2,6-difluorophenyl)methyl]amino}-N-isopropylpyridine-2-carboxamide
• 别名: 4-[(3-chloro-2,6-difluorobenzyl)amino]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.709316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0006506
• LogD (pH = 7.4): 3.0747826
• Log P: 3.0758228
• 摩尔折射率: 86.7156 cm^3
• 极化性: 31.705128 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.84
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5