6-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 542847
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)Cc2c(nc(nc2C)N)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc[nH]c(=O)c1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H22N6O2/c1-10-13(11(2)22-17(18)21-10)7-16(25)23-5-3-12(4-6-23)14-8-15(24)20-9-19-14/h8-9,12H,3-7H2,1-2H3,(H2,18,21,22)(H,19,20,24)
• InChIKey: ZMLXIXPMPPGNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1460104
• LogD (pH = 7.4): -0.9810099
• Log P: -0.9747868
• 摩尔折射率: 95.6856 cm^3
• 极化性: 34.953876 Å^3
• 极化表面积: 113.57 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: 2
• Log P: 0.13
• LOG S: -3.12
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 3