1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-indole-6-carboxamide

• ChemBase编号: 494132
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCCNc1ncc(cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H22N4O/c1-14-4-7-18(22-13-14)20-9-3-10-21-19(24)16-6-5-15-8-11-23(2)17(15)12-16/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: FIPLAMWQIQBIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}indole-6-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987861
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3753917
• LogD (pH = 7.4): 2.4476533
• Log P: 2.5946655
• 摩尔折射率: 98.3623 cm^3
• 极化性: 37.268818 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.97
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6