3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 666536
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(=O)n(c2c1cncc2)C)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: Cn1c(=O)n(c2c1ccnc2)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H21N5O/c1-20-15-7-8-18-10-16(15)21(17(20)23)11-14-9-19-12-22(14)13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
• InChIKey: GUCSMOSPUSPICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 3-[(3-cyclohexylimidazol-4-yl)methyl]-1-methylimidazo[4,5-c]pyridin-2-one
• 别名: 3-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-1-methyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0901492
• LogD (pH = 7.4): 1.5362893
• Log P: 1.5666865
• 摩尔折射率: 87.4255 cm^3
• 极化性: 33.196285 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.02
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 3