1,7-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 721417
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCNc1ncccc1C)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCNc1ncccc1C
• InChI: InChI=1S/C19H22N4O/c1-13-6-4-8-15-12-16(23(3)17(13)15)19(24)22-11-10-21-18-14(2)7-5-9-20-18/h4-9,12H,10-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: AXWFLBJLDSAQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,7-dimethyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}indole-2-carboxamide
• 别名: 1,7-dimethyl-N-{2-[(3-methyl-2-pyridinyl)amino]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.08748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7152802
• LogD (pH = 7.4): 2.7976577
• Log P: 2.9681282
• 摩尔折射率: 98.4156 cm^3
• 极化性: 37.195408 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.76
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5