1-(4-methyl-1H-imidazole-5-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 507277
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(C(=O)N2CC(CN(c3ccncc3)CC2)O)c(nc[nH]1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1[nH]cnc1C)c1ccncc1
• InChI: InChI=1S/C15H19N5O2/c1-11-14(18-10-17-11)15(22)20-7-6-19(8-13(21)9-20)12-2-4-16-5-3-12/h2-5,10,13,21H,6-9H2,1H3,(H,17,18)
• InChIKey: PLOVOXUYFYQMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.920858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0192752
• LogD (pH = 7.4): -1.7389936
• Log P: -0.9056281
• 摩尔折射率: 82.7078 cm^3
• 极化性: 30.718992 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.15
• LOG S: -1.73
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 2