2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 568148
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(CC(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-10-14(11(2)21-18(19)20-10)7-17(26)24-6-4-5-13(9-24)15-8-16(25)23-12(3)22-15/h8,13H,4-7,9H2,1-3H3,(H2,19,20,21)(H,22,23,25)
• InChIKey: DBPHAWIFMUEAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997148
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8949002
• LogD (pH = 7.4): 1.0632107
• Log P: 1.0658684
• 摩尔折射率: 99.2917 cm^3
• 极化性: 36.788017 Å^3
• 极化表面积: 118.12 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.61
• 极化表面积: 118.12 Å^2
• 可自由旋转的化学键: 3