N-cyclohexyl-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 715513
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c25-19(18-17-16(9-11-21-18)22-13-23-17)24(15-7-2-1-3-8-15)12-14-6-4-5-10-20-14/h4-6,10,13,15,18,21H,1-3,7-9,11-12H2,(H,22,23)
• InChIKey: MDQROUARXVQNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.037307754
• LogD (pH = 7.4): 1.1421498
• Log P: 1.2480553
• 摩尔折射率: 95.5795 cm^3
• 极化性: 37.28756 Å^3
• 极化表面积: 73.91 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: 0.26
• LOG S: -1.91
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4