1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 783113
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H25N5S/c1-3-24-18-20-12-16(13-21-18)14-22-7-4-8-23(10-9-22)17-5-6-19-11-15(17)2/h5-6,11-13H,3-4,7-10,14H2,1-2H3
• InChIKey: BEBFMMLAXALFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1479399
• LogD (pH = 7.4): 1.4618886
• Log P: 2.645114
• 摩尔折射率: 103.066 cm^3
• 极化性: 38.74076 Å^3
• 极化表面积: 45.15 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: 2.37
• LOG S: -2.72
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5