7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 712196
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-17-12-4-6-20(5-3-11(12)14(22)19(10)2)15(23)13-9-21-7-8-24-16(21)18-13/h7-9H,3-6H2,1-2H3
• InChIKey: QTINWYLQVSCZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-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-ylcarbonyl)-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): -0.15263245
• LogD (pH = 7.4): -0.15259768
• Log P: -0.15259723
• 摩尔折射率: 102.851 cm^3
• 极化性: 33.556408 Å^3
• 极化表面积: 70.28 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: -0.69
• LOG S: -2.43
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1