4-fluoro-1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine

• ChemBase编号: 394474
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1nocc1)CC2)N1CCC(CC1)F
• Canonical SMILES: FC1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C17H20FN5O2/c18-12-1-6-22(7-2-12)16-13-3-8-23(9-4-14(13)19-11-20-16)17(24)15-5-10-25-21-15/h5,10-12H,1-4,6-9H2
• InChIKey: HAFWTNFVDUYLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• IUPAC传统名: 4-fluoro-1-[7-(1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidine
• 别名: 4-(4-fluoropiperidin-1-yl)-7-(isoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.047666
• LogD (pH = 7.4): 1.092026
• Log P: 1.0926226
• 摩尔折射率: 91.5378 cm^3
• 极化性: 33.03129 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.29
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2