2-{2-methyl-6-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 675845
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(CC(C)C)CCC1
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCCN(CC1)CC(C)C
• InChI: InChI=1S/C16H29N5/c1-13(2)12-20-7-4-8-21(10-9-20)16-11-15(5-6-17)18-14(3)19-16/h11,13H,4-10,12,17H2,1-3H3
• InChIKey: QELNGVNSIHQWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(2-methylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethanamine
• 别名: 2-[6-(4-isobutyl-1,4-diazepan-1-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6498175
• LogD (pH = 7.4): -2.0310369
• Log P: 1.9898081
• 摩尔折射率: 89.3991 cm^3
• 极化性: 33.94593 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 1.3
• LOG S: -1.43
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 5