(2S)-3-{[7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propane-1,2-diol

• ChemBase编号: 554622
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NC[C@H](O)CO)nonc1C
• Canonical SMILES: OC[C@H](CNc1ncnc2c1CCN(CC2)C(=O)c1nonc1C)O
• InChI: InChI=1S/C15H20N6O4/c1-9-13(20-25-19-9)15(24)21-4-2-11-12(3-5-21)17-8-18-14(11)16-6-10(23)7-22/h8,10,22-23H,2-7H2,1H3,(H,16,17,18)/t10-/m0/s1
• InChIKey: NWQFKIJMIZSXEO-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propane-1,2-diol
• IUPAC传统名: (2S)-3-{[7-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propane-1,2-diol
• 别名: (2S)-3-({7-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.991668
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.7715067
• LogD (pH = 7.4): -1.7172992
• Log P: -1.7165614
• 摩尔折射率: 91.0457 cm^3
• 极化性: 32.59371 Å^3
• 极化表面积: 137.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -1.23
• LOG S: -2.0
• 极化表面积: 137.5 Å^2
• 可自由旋转的化学键: 5