7-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 629093
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)[nH]c(nc1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13(9-15-3-4-18-19(10-15)26-12-25-18)11-23-7-5-16-17(6-8-23)21-14(2)22-20(16)24/h3-4,10,13H,5-9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: WGGBWTQLGJXKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.022483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5810436
• LogD (pH = 7.4): -0.2417817
• Log P: 1.047096
• 摩尔折射率: 100.1373 cm^3
• 极化性: 38.421413 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4