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

• ChemBase编号: 854402
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)COCCCC)CC2)C)C
• Canonical SMILES: CCCCOCC(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H25N3O3/c1-4-5-10-22-11-15(20)19-8-6-13-14(7-9-19)17-12(2)18(3)16(13)21/h4-11H2,1-3H3
• InChIKey: YZXGLYJENSKCCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.817362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06286117
• LogD (pH = 7.4): -0.0628496
• Log P: -0.062849455
• 摩尔折射率: 85.4251 cm^3
• 极化性: 32.363274 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5