N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 826447
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12C(C(=O)NCc3cc4c(OCCC4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c22-17(16-15-13(5-6-18-16)20-10-21-15)19-9-11-3-4-14-12(8-11)2-1-7-23-14/h3-4,8,10,16,18H,1-2,5-7,9H2,(H,19,22)(H,20,21)
• InChIKey: PVOOURLALLHRQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8844185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.55101174
• LogD (pH = 7.4): 0.5881714
• Log P: 0.6880952
• 摩尔折射率: 86.7215 cm^3
• 极化性: 33.26629 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.04
• LOG S: -2.82
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3