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

• ChemBase编号: 328499
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CCC(c2ncncc2C)CC1)C)O
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C19H25N5O2/c1-12-10-20-11-21-18(12)15-6-8-24(9-7-15)17(25)5-4-16-13(2)22-19(26)23-14(16)3/h10-11,15H,4-9H2,1-3H3,(H,22,23,26)
• InChIKey: SDUAHBFCTOSAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4013753
• LogD (pH = 7.4): 1.4014055
• Log P: 1.4014063
• 摩尔折射率: 99.4496 cm^3
• 极化性: 37.477997 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.54
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4