3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide

• ChemBase编号: 687279
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N(c1nccc2c1cccc2)C(=O)c1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-27(15-20-23-11-12-24-20)14-16-5-4-7-18(13-16)22(28)26-21-19-8-3-2-6-17(19)9-10-25-21/h2-13H,14-15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: MXJVGGPLFARULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide
• IUPAC传统名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide
• 别名: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-isoquinolin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.441683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1888845
• LogD (pH = 7.4): 3.0058255
• Log P: 3.0519588
• 摩尔折射率: 111.6354 cm^3
• 极化性: 43.038235 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.12
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6