N-ethyl-N-(oxan-4-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 754419
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1NCCc2c1nc[nH]2)CC1CCOCC1
• InChI: InChI=1S/C15H24N4O2/c1-2-19(9-11-4-7-21-8-5-11)15(20)14-13-12(3-6-16-14)17-10-18-13/h10-11,14,16H,2-9H2,1H3,(H,17,18)
• InChIKey: IZPWIYWWJOPZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6292924
• LogD (pH = 7.4): -0.46671757
• Log P: -0.36089298
• 摩尔折射率: 80.6739 cm^3
• 极化性: 31.144888 Å^3
• 极化表面积: 70.25 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: 2
• Log P: -1.19
• LOG S: -1.63
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4