2-(3-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 395561
• 分子式: C22H22N4OS
• 平均质量: 390.50128
• 单一同位素质量: 390.15143234
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cscc1)Cc1cnccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C22H22N4OS/c23-22(27)15-26-14-19(20-5-1-2-6-21(20)26)13-25(12-18-7-9-28-16-18)11-17-4-3-8-24-10-17/h1-10,14,16H,11-13,15H2,(H2,23,27)
• InChIKey: QDKNBJSINWBVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.751916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4511655
• LogD (pH = 7.4): 2.2159011
• Log P: 2.919837
• 摩尔折射率: 112.6648 cm^3
• 极化性: 44.41806 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.02
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 8