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

• ChemBase编号: 353143
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H24N4S/c1-15-6-3-4-7-17(15)22-9-5-8-21(10-11-22)14-16-12-19-18(23-2)20-13-16/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: YBKZYVQISUNOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylphenyl)-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(2-methylphenyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-1,4-diazepane

理论计算性质

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5543668
• LogD (pH = 7.4): 3.2173736
• Log P: 3.6097562
• 摩尔折射率: 100.4251 cm^3
• 极化性: 37.81231 Å^3
• 极化表面积: 32.26 Å^2