2-{[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide

• ChemBase编号: 827853
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1c(C(=O)N)cccn1)F
• Canonical SMILES: Fc1cc(CNc2ncccc2C(=O)N)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H17FN4O/c1-9-10(2)22-15-11(6-12(18)7-14(9)15)8-21-17-13(16(19)23)4-3-5-20-17/h3-7,22H,8H2,1-2H3,(H2,19,23)(H,20,21)
• InChIKey: RPEBJZLWRHCDTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 2-{[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amino}pyridine-3-carboxamide
• 别名: 2-{[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.780939
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.806615
• LogD (pH = 7.4): 2.9992075
• Log P: 3.0023692
• 摩尔折射率: 89.5932 cm^3
• 极化性: 33.214886 Å^3
• 极化表面积: 83.8 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: 2
• 质子供体: 3
• Log P: 3.59
• LOG S: -4.54
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4