6-{[methyl(thian-4-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 848920
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c12c(cnn1cc(cn2)CN(C1CCSCC1)C)C(=O)O
• Canonical SMILES: CN(C1CCSCC1)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C14H18N4O2S/c1-17(11-2-4-21-5-3-11)8-10-6-15-13-12(14(19)20)7-16-18(13)9-10/h6-7,9,11H,2-5,8H2,1H3,(H,19,20)
• InChIKey: IXLXMRGPXSVOMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(thian-4-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[methyl(thian-4-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4383106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6281729
• LogD (pH = 7.4): -1.6435845
• Log P: -1.6265701
• 摩尔折射率: 94.0256 cm^3
• 极化性: 31.500286 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.5
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4