4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 530656
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(c(c(c1)C)OC(=O)C)C)CC2)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H27N3O3/c1-13-10-17(11-14(2)20(13)27-16(4)25)12-24-8-6-18-19(7-9-24)22-15(3)23(5)21(18)26/h10-11H,6-9,12H2,1-5H3
• InChIKey: WORCTRQJUDMHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-[(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)methyl]-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1933583
• LogD (pH = 7.4): 0.46733716
• Log P: 1.9190556
• 摩尔折射率: 106.6543 cm^3
• 极化性: 40.30367 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4