3-{3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 475651
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(cc(c2c1cccc2)CNCCNc1nccc(c1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCNc1nccc(c1)C
• InChI: InChI=1S/C20H25N5O/c1-15-6-8-23-20(12-15)24-10-9-22-13-16-14-25(11-7-19(21)26)18-5-3-2-4-17(16)18/h2-6,8,12,14,22H,7,9-11,13H2,1H3,(H2,21,26)(H,23,24)
• InChIKey: BCBDZZYFUDDGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]indol-1-yl}propanamide
• 别名: 3-{3-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)methyl]-1H-indol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.568985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6064013
• LogD (pH = 7.4): -0.07631999
• Log P: 1.9267917
• 摩尔折射率: 105.376 cm^3
• 极化性: 40.93441 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 9