7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 493760
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C20H25N3O3/c1-20(2,26)9-6-14-4-3-5-15(12-14)19(25)23-10-7-16-17(8-11-23)21-13-22-18(16)24/h3-5,12-13,26H,6-11H2,1-2H3,(H,21,22,24)
• InChIKey: NIWRNPWRGNZPNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.032126
• LogD (pH = 7.4): 1.0281441
• Log P: 1.0322045
• 摩尔折射率: 101.6103 cm^3
• 极化性: 37.88946 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 0.36
• LOG S: -2.1
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4