N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}pyridine-4-carboxamide

• ChemBase编号: 222343
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C18H18N4O2/c1-22-12-15(14-4-2-3-5-16(14)22)18(24)21-11-10-20-17(23)13-6-8-19-9-7-13/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: VAHHOSSURYYHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylindol-3-yl)formamido]ethyl}pyridine-4-carboxamide

登记号

• PubChem SID: 164278253
• PubChem CID: 39377972

理论计算性质

• Acid pKa: 14.116272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0252141
• LogD (pH = 7.4): 1.0283251
• Log P: 1.028365
• 摩尔折射率: 91.9235 cm^3
• 极化性: 35.340595 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds