7-[3-(5-methylfuran-2-yl)butyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 823242
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(=O)[nH]cnc1CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCc2c(CC1)nc[nH]c2=O)C
• InChI: InChI=1S/C17H23N3O2/c1-12(16-4-3-13(2)22-16)5-8-20-9-6-14-15(7-10-20)18-11-19-17(14)21/h3-4,11-12H,5-10H2,1-2H3,(H,18,19,21)
• InChIKey: AZQKAPWHZNPSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(5-methylfuran-2-yl)butyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(5-methylfuran-2-yl)butyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(5-methyl-2-furyl)butyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.546797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.004946
• LogD (pH = 7.4): -0.4336031
• Log P: 0.76253295
• 摩尔折射率: 87.5745 cm^3
• 极化性: 32.74546 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.42
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4