1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane

• ChemBase编号: 685614
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)SCC)CCC1)C1OCCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H26N4O2S/c1-2-24-17-18-11-14(12-19-17)13-20-6-4-7-21(9-8-20)16(22)15-5-3-10-23-15/h11-12,15H,2-10,13H2,1H3
• InChIKey: RFWQYXIRILELDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22280121
• LogD (pH = 7.4): 1.0917473
• Log P: 1.1287712
• 摩尔折射率: 97.6941 cm^3
• 极化性: 37.53259 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.17
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5