sodium {6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide

• ChemBase编号: 143880
• 分子式: C8H10N3NaS
• 平均质量: 203.23987
• 单一同位素质量: 203.04931262
• SMILES: CN1CCc2c(cnc(n2)[S-])C1.[Na+]
• Canonical SMILES: CN1CCc2c(C1)cnc(n2)[S-].[Na+]
• InChI: InChI=1S/C8H11N3S.Na/c1-11-3-2-7-6(5-11)4-9-8(12)10-7;/h4H,2-3,5H2,1H3,(H,9,10,12);/q;+1/p-1
• InChIKey: PEBJNMVJZAIGGL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium {6-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide
• IUPAC传统名: sodium {6-methyl-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}sulfanide
• 别名: Sodium 6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thiolate

登记号

• MDL号: MFCD13194052
• PubChem SID: 162238097
• PubChem CID: 53398828

理论计算性质

• Acid pKa: 9.540014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.325815
• LogD (pH = 7.4): -0.70006573
• Log P: 0.44769433
• 摩尔折射率: 49.1149 cm^3
• 极化性: 19.99711 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H10N3NaS

详细说明

Sigma Aldrich - CBR00707

Other Notes
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