4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one

• ChemBase编号: 482622
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(nc(cc1N1CC(=O)NCCC1)C)N(C)C
• Canonical SMILES: O=C1NCCCN(C1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C12H19N5O/c1-9-7-10(15-12(14-9)16(2)3)17-6-4-5-13-11(18)8-17/h7H,4-6,8H2,1-3H3,(H,13,18)
• InChIKey: HGYOJDIJPFVCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-1,4-diazepan-2-one
• 别名: 4-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 13.965793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2769086
• LogD (pH = 7.4): 0.023559518
• Log P: 0.45358846
• 摩尔折射率: 72.1304 cm^3
• 极化性: 25.972652 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.01
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2