1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 691450
• 分子式: C11H17N5O2
• 平均质量: 251.28498
• 单一同位素质量: 251.13822481
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)C(=O)C
• InChI: InChI=1S/C11H17N5O2/c1-8(17)15-4-5-16(7-9(18)6-15)11-13-3-2-10(12)14-11/h2-3,9,18H,4-7H2,1H3,(H2,12,13,14)
• InChIKey: BCQZSXQNRAIJHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(4-amino-2-pyrimidinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2034924
• LogD (pH = 7.4): -1.1293567
• Log P: -0.9542241
• 摩尔折射率: 68.3946 cm^3
• 极化性: 24.877613 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.12
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 1