7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 664152
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H13N5O2S/c1-8-15-10-6-18(3-2-9(10)12(20)16-8)13(21)11-7-19-4-5-22-14(19)17-11/h4-5,7H,2-3,6H2,1H3,(H,15,16,20)
• InChIKey: NDOXVRCRRGBABH-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-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43633944
• LogD (pH = 7.4): -0.44198015
• Log P: -0.43623304
• 摩尔折射率: 93.0889 cm^3
• 极化性: 29.904 Å^3
• 极化表面积: 79.07 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: 1
• Log P: 0.88
• LOG S: -2.25
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 1