6-(1-{imidazo[1,2-a]pyridin-6-ylmethyl}piperidin-4-yl)-2-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 765951
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(cc(=O)[nH]c1CCOC)C1CCN(Cc2cn3c(ncc3)cc2)CC1
• Canonical SMILES: COCCc1nc(cc(=O)[nH]1)C1CCN(CC1)Cc1ccc2n(c1)ccn2
• InChI: InChI=1S/C20H25N5O2/c1-27-11-6-18-22-17(12-20(26)23-18)16-4-8-24(9-5-16)13-15-2-3-19-21-7-10-25(19)14-15/h2-3,7,10,12,14,16H,4-6,8-9,11,13H2,1H3,(H,22,23,26)
• InChIKey: QVQOHSXQEQQXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{imidazo[1,2-a]pyridin-6-ylmethyl}piperidin-4-yl)-2-(2-methoxyethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{imidazo[1,2-a]pyridin-6-ylmethyl}piperidin-4-yl)-2-(2-methoxyethyl)-3H-pyrimidin-4-one
• 别名: 6-[1-(imidazo[1,2-a]pyridin-6-ylmethyl)piperidin-4-yl]-2-(2-methoxyethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.373181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0997949
• LogD (pH = 7.4): -1.0383626
• Log P: 0.01516908
• 摩尔折射率: 106.3331 cm^3
• 极化性: 39.68149 Å^3
• 极化表面积: 71.23 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6