1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 681941
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: Cn1cncc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H23N5/c1-19-14-18-11-16(19)13-21-8-2-7-20(9-10-21)12-15-3-5-17-6-4-15/h3-6,11,14H,2,7-10,12-13H2,1H3
• InChIKey: GLVXOPCPFQFSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.830725
• LogD (pH = 7.4): -0.85323066
• Log P: 0.35372975
• 摩尔折射率: 85.7009 cm^3
• 极化性: 32.813976 Å^3
• 极化表面积: 37.19 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: 0
• Log P: -0.77
• LOG S: 0.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4