7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 616383
• 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(c2cc(ncn2)O)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C15H19N5O4/c21-12-2-1-10(18-15(24)19-12)14(23)20-5-3-9(4-6-20)11-7-13(22)17-8-16-11/h7-10H,1-6H2,(H,16,17,22)(H2,18,19,21,24)
• InChIKey: VMYXFPJOSQLXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.111571
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.82574683
• LogD (pH = 7.4): -0.82582664
• Log P: -0.8257432
• 摩尔折射率: 83.2924 cm^3
• 极化性: 31.726416 Å^3
• 极化表面积: 124.52 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: 3
• Log P: -1.87
• LOG S: -1.34
• 极化表面积: 124.52 Å^2
• 可自由旋转的化学键: 2