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

• ChemBase编号: 786576
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)C(CCCC)(C)C)CC2)C
• Canonical SMILES: CCCCC(C(=O)N1CCc2c(CC1)nc([nH]c2=O)C)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-6-9-17(3,4)16(22)20-10-7-13-14(8-11-20)18-12(2)19-15(13)21/h5-11H2,1-4H3,(H,18,19,21)
• InChIKey: KFXBBCORZZDCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylhexanoyl)-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,2-dimethylhexanoyl)-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,2-dimethylhexanoyl)-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: 9.231217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.696834
• LogD (pH = 7.4): 1.6913099
• Log P: 1.6969395
• 摩尔折射率: 87.7068 cm^3
• 极化性: 33.489117 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.23
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4