1-(4-ethyl-5-methylpyrimidin-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane

• ChemBase编号: 817527
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(ncc(c(n1)CC)C)N1CCN(CCCN2CCCC2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C19H33N5/c1-3-18-17(2)16-20-19(21-18)24-13-7-12-23(14-15-24)11-6-10-22-8-4-5-9-22/h16H,3-15H2,1-2H3
• InChIKey: GCYIMXGYLADZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• IUPAC传统名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepane
• 别名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5294027
• LogD (pH = 7.4): -0.069458924
• Log P: 2.5733738
• 摩尔折射率: 102.6975 cm^3
• 极化性: 38.749393 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.76
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6