6-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 764911
• 分子式: C9H13N7OS
• 平均质量: 267.31082
• 单一同位素质量: 267.09022907
• SMILES: c1(n(nnn1)C)SCCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7OS/c1-16-9(13-14-15-16)18-4-3-10-7-5-8(17-2)12-6-11-7/h5-6H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: QYCUSXQYTCJBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.264881
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6943846
• LogD (pH = 7.4): 0.78641367
• Log P: 0.78772587
• 摩尔折射率: 84.0073 cm^3
• 极化性: 25.48069 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.58
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6