N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 540275
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c12C(C(=O)NCC3(N4CCOCC4)CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c24-17(16-15-14(4-7-19-16)21-13-22-15)20-12-18(5-2-1-3-6-18)23-8-10-25-11-9-23/h13,16,19H,1-12H2,(H,20,24)(H,21,22)
• InChIKey: TUSVGJWAVMPRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.887163
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5638266
• LogD (pH = 7.4): -0.15600736
• Log P: 0.16001947
• 摩尔折射率: 95.7325 cm^3
• 极化性: 37.463203 Å^3
• 极化表面积: 82.28 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: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.19
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4