(2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide

• ChemBase编号: 1635
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: Nc1ncc(cc1)/C=C/C(=O)N(C)Cc1cc2c(n1C)cccc2
• Canonical SMILES: Nc1ccc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
• InChIKey: AKFPMLBVLWZSQX-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
• 别名: 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide

登记号

• PubChem SID: 160965092; 46506837
• PubChem CID: 5287720

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4039897
• LogD (pH = 7.4): 2.2465062
• Log P: 2.2912672
• 摩尔折射率: 98.0058 cm^3
• 极化性: 37.402702 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.42
• LOG S: -4.0
• 溶解度: 3.21e-02 g/l

详细说明

DrugBank - DB01865

Drug information: experimental