2-amino-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide

• ChemBase编号: 862863
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cc(ncc1)N)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccnc(c1)N)F
• InChI: InChI=1S/C18H19FN4O/c1-3-15-10(2)14-8-13(19)6-12(17(14)23-15)9-22-18(24)11-4-5-21-16(20)7-11/h4-8,23H,3,9H2,1-2H3,(H2,20,21)(H,22,24)
• InChIKey: BZDYPAQVPSALSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyridine-4-carboxamide
• 别名: 2-amino-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.261816
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6668556
• LogD (pH = 7.4): 2.7949374
• Log P: 2.7968636
• 摩尔折射率: 93.5205 cm^3
• 极化性: 35.05352 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: 3.4
• LOG S: -4.48
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4