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

• ChemBase编号: 756101
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCC1(CC1)Cn1cncc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-15-17(16-4-2-3-5-18(16)25(15)11-19(21)26)10-23-12-20(6-7-20)13-24-9-8-22-14-24/h2-5,8-9,14,23H,6-7,10-13H2,1H3,(H2,21,26)
• InChIKey: JVTQXGFIQBBFJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.058933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.548656
• LogD (pH = 7.4): -1.3376375
• Log P: 1.1994706
• 摩尔折射率: 102.1087 cm^3
• 极化性: 40.36673 Å^3
• 极化表面积: 77.87 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: 2
• Log P: 1.74
• LOG S: -3.25
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 8