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

• ChemBase编号: 342662
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc(ccn1)N)N1CC(CN(C(=O)CC2=CCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nccc(n1)N)C(=O)CC1=CCCC1
• InChI: InChI=1S/C16H23N5O2/c17-14-5-6-18-16(19-14)21-8-7-20(10-13(22)11-21)15(23)9-12-3-1-2-4-12/h3,5-6,13,22H,1-2,4,7-11H2,(H2,17,18,19)
• InChIKey: ZXDKZHBRNPNFHN-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]-2-(cyclopent-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-aminopyrimidin-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-(cyclopent-1-en-1-yl)ethanone
• 别名: 1-(4-aminopyrimidin-2-yl)-4-(cyclopent-1-en-1-ylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7515374
• LogD (pH = 7.4): 0.32259881
• Log P: 0.49773145
• 摩尔折射率: 90.4209 cm^3
• 极化性: 33.07177 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3