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

• ChemBase编号: 338325
• 分子式: C9H13N7S
• 平均质量: 251.31142
• 单一同位素质量: 251.09531445
• SMILES: c1(n(nnn1)C)SCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCSc1nnnn1C
• InChI: InChI=1S/C9H13N7S/c1-7-3-4-10-8(12-7)11-5-6-17-9-13-14-15-16(9)2/h3-4H,5-6H2,1-2H3,(H,10,11,12)
• InChIKey: OVBOJCMNHAEAQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53913116
• LogD (pH = 7.4): 0.56628025
• Log P: 0.56663823
• 摩尔折射率: 81.4546 cm^3
• 极化性: 24.68348 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.91
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5