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

• ChemBase编号: 641802
• 分子式: C18H14N6O2S
• 平均质量: 378.40776
• 单一同位素质量: 378.08989472
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H14N6O2S/c25-16-11-4-6-23(17(26)14-10-24-7-8-27-18(24)21-14)9-13(11)20-15(22-16)12-3-1-2-5-19-12/h1-3,5,7-8,10H,4,6,9H2,(H,20,22,25)
• InChIKey: NMWZWGFUHARASZ-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-(pyridin-2-yl)-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-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58521456
• LogD (pH = 7.4): 0.5669838
• Log P: 0.5861193
• 摩尔折射率: 111.2305 cm^3
• 极化性: 36.718243 Å^3
• 极化表面积: 91.96 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.28
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2