2-(2-methyl-1,3-thiazol-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 620332
• 分子式: C11H12N4OS
• 平均质量: 248.30418
• 单一同位素质量: 248.07318202
• SMILES: c1(c2nc(sc2)C)[nH]c(=O)c2c(n1)CNCC2
• Canonical SMILES: Cc1scc(n1)c1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C11H12N4OS/c1-6-13-9(5-17-6)10-14-8-4-12-3-2-7(8)11(16)15-10/h5,12H,2-4H2,1H3,(H,14,15,16)
• InChIKey: PHASKEGCZFUGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 7.4): -1.0095564
• Log P: -0.60268563
• 摩尔折射率: 65.7177 cm^3
• 极化性: 24.558743 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 8.815832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7128947

Provided by Chembridge

• Log P: 0.88
• LOG S: -1.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2