2-methoxy-1-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 578842
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(nc(ncc1CCC)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: CCCc1cnc(nc1N1CCCN(CC1)C(=O)COC)C
• InChI: InChI=1S/C16H26N4O2/c1-4-6-14-11-17-13(2)18-16(14)20-8-5-7-19(9-10-20)15(21)12-22-3/h11H,4-10,12H2,1-3H3
• InChIKey: PERGUOIBOVUGSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(methoxyacetyl)-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0601557
• LogD (pH = 7.4): 1.688546
• Log P: 1.7076917
• 摩尔折射率: 87.9721 cm^3
• 极化性: 32.806015 Å^3
• 极化表面积: 58.56 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: 1.35
• LOG S: -2.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5