1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 355315
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n(cnc1)C)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cncn1C
• InChI: InChI=1S/C16H23N5/c1-14-10-17-5-4-16(14)21-7-3-6-20(8-9-21)12-15-11-18-13-19(15)2/h4-5,10-11,13H,3,6-9,12H2,1-2H3
• InChIKey: RNWZKWCLEICPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(3-methylimidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1082892
• LogD (pH = 7.4): -0.48172033
• Log P: 1.0337982
• 摩尔折射率: 86.628 cm^3
• 极化性: 32.344376 Å^3
• 极化表面积: 37.19 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: 0.62
• LOG S: -0.8
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3