1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase编号: 376222
• 分子式: C15H27N5O2
• 平均质量: 309.40718
• 单一同位素质量: 309.21647513
• SMILES: N1(C(=O)CN(C(C)C)C)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN(C(C)C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H27N5O2/c1-12(2)18(3)10-15(22)20-5-4-19(8-14(21)9-20)7-13-6-16-11-17-13/h6,11-12,14,21H,4-5,7-10H2,1-3H3,(H,16,17)
• InChIKey: XFCIYTZMDUEQDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-imidazol-4-ylmethyl)-1,4-diazepan-1-yl]-2-[isopropyl(methyl)amino]ethanone
• 别名: 1-(1H-imidazol-4-ylmethyl)-4-(N-isopropyl-N-methylglycyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.897543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.442492
• LogD (pH = 7.4): -1.8168554
• Log P: -1.0137951
• 摩尔折射率: 85.9135 cm^3
• 极化性: 33.40293 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.94
• LOG S: -1.96
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 5