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

• ChemBase编号: 362974
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1([nH]c(=O)c2c(n1)CCN(Cc1cc(c(cc1)OC)O)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(CC1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-21(2)18-19-14-7-9-22(8-6-13(14)17(24)20-18)11-12-4-5-16(25-3)15(23)10-12/h4-5,10,23H,6-9,11H2,1-3H3,(H,19,20,24)
• InChIKey: ISJMCZVDWHQVEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014431
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7745566
• LogD (pH = 7.4): 0.026978914
• Log P: 0.43556562
• 摩尔折射率: 97.855 cm^3
• 极化性: 36.616776 Å^3
• 极化表面积: 77.4 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: 2
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4