{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 573985
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(CCn1cncc1)C)C
• InChI: InChI=1S/C15H23N5S/c1-4-13(2)21-15-17-9-14(10-18-15)11-19(3)7-8-20-6-5-16-12-20/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3
• InChIKey: MCBZOYFLSHKEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.008440113
• LogD (pH = 7.4): 1.8245962
• Log P: 2.2934117
• 摩尔折射率: 89.7002 cm^3
• 极化性: 34.198917 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8