1-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 844324
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-12-13(2)17-16(19(3)4)18-15(12)21-8-6-7-20(9-10-21)14(22)11-23-5/h6-11H2,1-5H3
• InChIKey: LLHOQSXBHOSGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.510816
• LogD (pH = 7.4): 0.8154586
• Log P: 1.1437104
• 摩尔折射率: 93.1118 cm^3
• 极化性: 33.95606 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4