{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 508932
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(ncc(cn1)CN(CCc1ccncc1)C)SC(CC)C
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(CCc1ccncc1)C)C
• InChI: InChI=1S/C17H24N4S/c1-4-14(2)22-17-19-11-16(12-20-17)13-21(3)10-7-15-5-8-18-9-6-15/h5-6,8-9,11-12,14H,4,7,10,13H2,1-3H3
• InChIKey: MUQTXZGBPFJANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: methyl[2-(pyridin-4-yl)ethyl]{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: N-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37259257
• LogD (pH = 7.4): 2.313399
• Log P: 3.1819468
• 摩尔折射率: 94.9704 cm^3
• 极化性: 36.500008 Å^3
• 极化表面积: 41.91 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: 2.79
• LOG S: -1.58
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8