5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one

• ChemBase编号: 853238
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(N2CCN(C(=O)C3CN(C(=O)CC3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H26N6O2/c1-3-21-11-13(4-5-15(21)24)16(25)23-8-6-22(7-9-23)14-10-12(2)19-17(18)20-14/h10,13H,3-9,11H2,1-2H3,(H2,18,19,20)
• InChIKey: YMDAMDWLDKDXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• IUPAC传统名: 5-[4-(2-amino-6-methylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• 别名: 5-{[4-(2-amino-6-methyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-ethyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9830936
• LogD (pH = 7.4): -0.8356572
• Log P: -0.14507793
• 摩尔折射率: 96.97 cm^3
• 极化性: 35.685898 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.95
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3