1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol

• ChemBase编号: 691426
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CN(Cc2c(nc[nH]2)C)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC(C1)O)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O2/c1-12-15(21-11-20-12)10-22-5-6-23(9-14(24)8-22)17(25)13-3-4-19-16(7-13)18-2/h3-4,7,11,14,24H,5-6,8-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: OFZQASUJDBSRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-6-ol
• 别名: 1-[2-(methylamino)isonicotinoyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.921193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4153712
• LogD (pH = 7.4): -1.1117939
• Log P: -1.0050395
• 摩尔折射率: 97.3292 cm^3
• 极化性: 35.912033 Å^3
• 极化表面积: 97.38 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: 5
• 质子供体: 3
• Log P: -1.2
• LOG S: -2.0
• 极化表面积: 97.38 Å^2
• 可自由旋转的化学键: 4