1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 750506
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: N1(C(=O)c2occc2)CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccco1)c1ncnc(c1)O
• InChI: InChI=1S/C14H16N4O4/c19-10-7-17(12-6-13(20)16-9-15-12)3-4-18(8-10)14(21)11-2-1-5-22-11/h1-2,5-6,9-10,19H,3-4,7-8H2,(H,15,16,20)
• InChIKey: XYFRAXNZIHOVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(furan-2-carbonyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(2-furoyl)-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.079335
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40063706
• LogD (pH = 7.4): 0.40121266
• Log P: 0.4012291
• 摩尔折射率: 79.104 cm^3
• 极化性: 28.821026 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.78
• LOG S: -1.21
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 2