1-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 787066
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(=O)CN(CCOC)C)CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: COCCN(CC(=O)N1CCN(CC(C1)O)c1cnccn1)C
• InChI: InChI=1S/C15H25N5O3/c1-18(7-8-23-2)12-15(22)20-6-5-19(10-13(21)11-20)14-9-16-3-4-17-14/h3-4,9,13,21H,5-8,10-12H2,1-2H3
• InChIKey: ZVQWUNHMGYKFSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4805155
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1830676
• LogD (pH = 7.4): -1.6877062
• Log P: -1.4713957
• 摩尔折射率: 87.2426 cm^3
• 极化性: 33.300354 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.23
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6