4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 616377
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: n1(nccc1)CC1OCCCN(Cc2cnc(nc2)SCC)C1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H23N5OS/c1-2-23-16-17-9-14(10-18-16)11-20-6-4-8-22-15(12-20)13-21-7-3-5-19-21/h3,5,7,9-10,15H,2,4,6,8,11-13H2,1H3
• InChIKey: KNXLSIOXVBBLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-{[2-(ethylthio)pyrimidin-5-yl]methyl}-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15251301
• LogD (pH = 7.4): 1.530401
• Log P: 1.6819726
• 摩尔折射率: 105.3702 cm^3
• 极化性: 36.001427 Å^3
• 极化表面积: 56.07 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: 1.89
• LOG S: -2.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6