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

• ChemBase编号: 676005
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(c(c(n1)C)CCC(=O)N1CC(OCc2cnccc2)CCC1)C)O
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)23-20(26)22-14)7-8-19(25)24-10-4-6-17(12-24)27-13-16-5-3-9-21-11-16/h3,5,9,11,17H,4,6-8,10,12-13H2,1-2H3,(H,22,23,26)
• InChIKey: MDHYHQBTLCPHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-2-pyrimidinol

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): 1.2756574
• LogD (pH = 7.4): 1.3349868
• Log P: 1.3358127
• 摩尔折射率: 102.0668 cm^3
• 极化性: 39.13264 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.53
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6