2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one

• ChemBase编号: 5318
• 分子式: C8H10N2OS
• 平均质量: 182.2428
• 单一同位素质量: 182.05138395
• SMILES: Cc1nc2CCSCc2c(=O)[nH]1
• Canonical SMILES: Cc1nc2CCSCc2c(=O)[nH]1
• InChI: InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
• InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-3H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
• 别名: 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

登记号

• PubChem SID: 160968747; 99444148
• PubChem CID: 10219702

理论计算性质

JChem

• Acid pKa: 11.50985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12602086
• LogD (pH = 7.4): -0.12603451
• Log P: -0.12600443
• 摩尔折射率: 50.1772 cm^3
• 极化性: 18.778036 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.33
• LOG S: -1.88
• 溶解度: 2.39e+00 g/l

详细说明

DrugBank - DB07677

Drug information: experimental