7-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 343599
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(C1CCC(=O)NC(=O)N1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C15H19N5O4/c21-12-3-2-11(18-14(23)19-12)13(22)20-8-4-10(5-9-20)24-15-16-6-1-7-17-15/h1,6-7,10-11H,2-5,8-9H2,(H2,18,19,21,23)
• InChIKey: QHAKSYYCEOEUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.232116
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1867216
• LogD (pH = 7.4): -1.1867739
• Log P: -1.1867106
• 摩尔折射率: 82.5405 cm^3
• 极化性: 31.801832 Å^3
• 极化表面积: 113.52 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.44
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 3