N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 538895
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12C(C(=O)NCc3c(cc4c(c3)CCC4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H22N4O2/c1-24-15-8-12-4-2-3-11(12)7-13(15)9-20-18(23)17-16-14(5-6-19-17)21-10-22-16/h7-8,10,17,19H,2-6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: UWKICQVNPVYOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.866822
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.027782995
• LogD (pH = 7.4): 1.1113998
• Log P: 1.2113235
• 摩尔折射率: 91.6921 cm^3
• 极化性: 35.026867 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4