{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 519052
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2cnc(nc2)SC(CC)C)C)ccc1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1cccc(c1)c1nnn[nH]1)C)C
• InChI: InChI=1S/C18H23N7S/c1-4-13(2)26-18-19-9-15(10-20-18)12-25(3)11-14-6-5-7-16(8-14)17-21-23-24-22-17/h5-10,13H,4,11-12H2,1-3H3,(H,21,22,23,24)
• InChIKey: NSMAPFDHHUZZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.2427316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3778499
• LogD (pH = 7.4): 1.5694563
• Log P: 1.4016539
• 摩尔折射率: 119.7345 cm^3
• 极化性: 40.955402 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.85
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 8