5-methoxy-1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-indole-2-carboxamide

• ChemBase编号: 706209
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-5-8-19(23-13-14)21-9-4-10-22-20(25)18-12-15-11-16(26-3)6-7-17(15)24(18)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: SMWLHUFCGMFJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.990513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1377217
• LogD (pH = 7.4): 2.209983
• Log P: 2.3569953
• 摩尔折射率: 104.703 cm^3
• 极化性: 39.77564 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7