1-(2,6-dimethoxypyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 618717
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nc(nc(c1)OC)OC)N1CCC(=O)NCC1C
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCC(=O)NCC1C
• InChI: InChI=1S/C12H18N4O3/c1-8-7-13-10(17)4-5-16(8)9-6-11(18-2)15-12(14-9)19-3/h6,8H,4-5,7H2,1-3H3,(H,13,17)
• InChIKey: RMVQELXOAYAFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethoxypyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,6-dimethoxypyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
• 别名: 1-(2,6-dimethoxy-4-pyrimidinyl)-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.665075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0796976
• LogD (pH = 7.4): 1.0868256
• Log P: 1.0869174
• 摩尔折射率: 70.603 cm^3
• 极化性: 26.329674 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.45
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3