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

• ChemBase编号: 363973
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: N1(C(CN(CCC1)C)C)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H26N4S/c1-16-13-22(2)9-6-10-23(16)14-18-11-20-19(21-12-18)24-15-17-7-4-3-5-8-17/h3-5,7-8,11-12,16H,6,9-10,13-15H2,1-2H3
• InChIKey: UTODSWFRCIKIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane
• IUPAC传统名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane
• 别名: 1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-2,4-dimethyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.053466648
• LogD (pH = 7.4): 1.4720807
• Log P: 3.2424848
• 摩尔折射率: 103.966 cm^3
• 极化性: 40.131107 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.02
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5