1-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 613769
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: N1(Cc2cnc(nc2)OC)CCC(=O)NCC1C
• Canonical SMILES: COc1ncc(cn1)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C12H18N4O2/c1-9-5-13-11(17)3-4-16(9)8-10-6-14-12(18-2)15-7-10/h6-7,9H,3-5,8H2,1-2H3,(H,13,17)
• InChIKey: REWYABXARBSULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(2-methoxypyrimidin-5-yl)methyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.665851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.871259
• LogD (pH = 7.4): -0.3478019
• Log P: -0.11097344
• 摩尔折射率: 67.6269 cm^3
• 极化性: 25.984322 Å^3
• 极化表面积: 67.35 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: 0.34
• LOG S: -2.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3