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

• ChemBase编号: 474329
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(Cn2cncc2)CCC1)C)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H25N5O2/c1-13-16(14(2)21-18(25)20-13)5-6-17(24)23-8-3-4-15(11-23)10-22-9-7-19-12-22/h7,9,12,15H,3-6,8,10-11H2,1-2H3,(H,20,21,25)
• InChIKey: XTMMLJZUGFFDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-3-oxopropyl}-4,6-dimethyl-2-pyrimidinol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2950727
• LogD (pH = 7.4): 0.75929034
• Log P: 0.82766896
• 摩尔折射率: 95.4481 cm^3
• 极化性: 36.161396 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5