1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 650824
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n12c(nc(c1)CCC(=O)N1CC(c3nc(nc(c3)O)C)CCC1)cccc2
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-14-21-17(11-19(26)22-14)15-5-4-10-25(12-15)20(27)8-7-16-13-24-9-3-2-6-18(24)23-16/h2-3,6,9,11,13,15H,4-5,7-8,10,12H2,1H3,(H,21,22,26)
• InChIKey: HAPMOBBNOAUSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 6-[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3530825
• LogD (pH = 7.4): 2.0822275
• Log P: 2.1098742
• 摩尔折射率: 102.8536 cm^3
• 极化性: 38.682735 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.36
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4