N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 780317
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12C(C(=O)NCc3[nH]c4c(c3)cc(cc4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-24-12-2-3-13-10(7-12)6-11(22-13)8-19-17(23)16-15-14(4-5-18-16)20-9-21-15/h2-3,6-7,9,16,18,22H,4-5,8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KRJNOEAKYNZCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.804314
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.0166823
• LogD (pH = 7.4): 0.122481406
• Log P: 0.22240113
• 摩尔折射率: 89.7749 cm^3
• 极化性: 35.581306 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.75
• LOG S: -2.24
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 4