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

• ChemBase编号: 510474
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(nc(c(c1NCCCN1CC(=O)NCC1)C)C)N(C)C
• Canonical SMILES: O=C1NCCN(C1)CCCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H26N6O/c1-11-12(2)18-15(20(3)4)19-14(11)17-6-5-8-21-9-7-16-13(22)10-21/h5-10H2,1-4H3,(H,16,22)(H,17,18,19)
• InChIKey: HMZHLGOZCXRSJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.59
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.52

JChem

• 摩尔折射率: 90.9559 cm^3
• 极化性: 32.934826 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.723921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2707598
• LogD (pH = 7.4): -0.08649489
• Log P: 0.35038862