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

• ChemBase编号: 636983
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n12c(ncc2)ccc(c1)CN1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1ccc2n(c1)ccn2
• InChI: InChI=1S/C17H19N5O/c23-17-9-15(19-12-20-17)14-3-6-21(7-4-14)10-13-1-2-16-18-5-8-22(16)11-13/h1-2,5,8-9,11-12,14H,3-4,6-7,10H2,(H,19,20,23)
• InChIKey: FEPZMQRVPJSBCK-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)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{imidazo[1,2-a]pyridin-6-ylmethyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-(imidazo[1,2-a]pyridin-6-ylmethyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.5235815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2126255
• LogD (pH = 7.4): -1.1505302
• Log P: -0.04630023
• 摩尔折射率: 90.6898 cm^3
• 极化性: 33.461163 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3