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

• ChemBase编号: 616125
• 分子式: C19H15N5O2S
• 平均质量: 377.4197
• 单一同位素质量: 377.09464575
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H15N5O2S/c25-17-13-6-7-23(18(26)15-11-24-8-9-27-19(24)21-15)10-14(13)20-16(22-17)12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,20,22,25)
• InChIKey: RYOATMXOYMCXCH-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-phenyl-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-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4177886
• LogD (pH = 7.4): 1.4085389
• Log P: 1.4179415
• 摩尔折射率: 113.7594 cm^3
• 极化性: 37.573868 Å^3
• 极化表面积: 79.07 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: 1
• Log P: 2.63
• LOG S: -4.2
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2