1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 742215
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c1(N2CCN(Cc3cnc(nc3)SC(CC)C)CCC2)ncccn1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H26N6S/c1-3-15(2)25-18-21-12-16(13-22-18)14-23-8-5-9-24(11-10-23)17-19-6-4-7-20-17/h4,6-7,12-13,15H,3,5,8-11,14H2,1-2H3
• InChIKey: UPZKMBPFPRSWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-{[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-{[2-(sec-butylthio)pyrimidin-5-yl]methyl}-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.398655
• LogD (pH = 7.4): 2.7847478
• Log P: 2.93996
• 摩尔折射率: 105.784 cm^3
• 极化性: 39.76986 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6