1-(2-methylpyridin-4-yl)-4-(trimethylpyrimidin-4-yl)-1,4-diazepane

• ChemBase编号: 468544
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H25N5/c1-13-12-17(6-7-19-13)22-8-5-9-23(11-10-22)18-14(2)15(3)20-16(4)21-18/h6-7,12H,5,8-11H2,1-4H3
• InChIKey: HVLLXKABRSFYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(trimethylpyrimidin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(trimethylpyrimidin-4-yl)-1,4-diazepane
• 别名: 1-(2-methylpyridin-4-yl)-4-(2,5,6-trimethylpyrimidin-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): 0.15247183
• LogD (pH = 7.4): 1.5589111
• Log P: 2.947659
• 摩尔折射率: 95.5701 cm^3
• 极化性: 35.041965 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.31
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2