1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 406639
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(c(nc[nH]1)C)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H23N5/c1-13-10-15(4-5-17-13)21-7-3-6-20(8-9-21)11-16-14(2)18-12-19-16/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: TWBDCACHJHPAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.055667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5092192
• LogD (pH = 7.4): -1.4560051
• Log P: 0.55944115
• 摩尔折射率: 85.8731 cm^3
• 极化性: 32.349556 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.47
• LOG S: -1.53
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3