1-(6-hydroxy-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 628570
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)C)CC(CN(Cc2cnc(nc2)NCCC)CC1)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C15H25N5O2/c1-3-4-16-15-17-7-13(8-18-15)9-19-5-6-20(12(2)21)11-14(22)10-19/h7-8,14,22H,3-6,9-11H2,1-2H3,(H,16,17,18)
• InChIKey: DRTOWZMDIMRTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(propylamino)-5-pyrimidinyl]methyl}-1,4-diazepan-6-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.44
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.37

JChem

• 摩尔折射率: 86.9612 cm^3
• 极化性: 32.578957 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.478743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6842691
• LogD (pH = 7.4): -0.6009555
• Log P: -0.5342943