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

• ChemBase编号: 5820
• 分子式: C8H11N3S
• 平均质量: 181.25804
• 单一同位素质量: 181.06736837
• SMILES: Nc1nc(C)c2c(n1)CCSC2
• Canonical SMILES: Nc1nc2CCSCc2c(n1)C
• InChI: InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
• InChIKey: ONZWAEXRMZGFAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444665; 160969247
• PubChem CID: 2726820

理论计算性质

JChem

• Acid pKa: 16.920637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77221435
• LogD (pH = 7.4): 0.8665787
• Log P: 0.8679285
• 摩尔折射率: 52.2367 cm^3
• 极化性: 19.221502 Å^3
• 极化表面积: 51.8 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: 1.04
• LOG S: -1.61
• 溶解度: 4.41e+00 g/l

详细说明

DrugBank - DB08194

Drug information: experimental