7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 337889
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Cc1nc3n(c1)ccs3)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H19N5O2S/c1-11-18-14-4-6-21(5-3-13(14)16(24)20(11)2)15(23)9-12-10-22-7-8-25-17(22)19-12/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: DFKDZQMYYUJYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18583213
• LogD (pH = 7.4): -0.17260325
• Log P: -0.17243186
• 摩尔折射率: 106.9024 cm^3
• 极化性: 35.581573 Å^3
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.57
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2