3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 451539
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: n1c(c(c(nc1N(C)C)C)C)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H23N5O/c1-9-10(2)16-14(19(3)4)18-12(9)17-11-7-5-6-8-15-13(11)20/h11H,5-8H2,1-4H3,(H,15,20)(H,16,17,18)
• InChIKey: UYBNJUPGUYXOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: 3-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino}azepan-2-one
• 别名: 3-{[2-(dimethylamino)-5,6-dimethyl-4-pyrimidinyl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.083838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1605874
• LogD (pH = 7.4): 1.164151
• Log P: 1.5056317
• 摩尔折射率: 81.9277 cm^3
• 极化性: 29.568708 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3