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

• ChemBase编号: 390621
• 分子式: C15H19N3O3S2
• 平均质量: 353.45966
• 单一同位素质量: 353.08678348
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C15H19N3O3S2/c1-10-6-9-22-15(10)23(20,21)18-7-4-12-13(5-8-18)16-11(2)17(3)14(12)19/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: FXMUBEMCBOXXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85679483
• LogD (pH = 7.4): 0.8567973
• Log P: 0.8567973
• 摩尔折射率: 90.155 cm^3
• 极化性: 34.77994 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 1