1-(2-oxo-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 689963
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H22N6O2/c27-18(15-26-9-2-7-23-20(26)28)24-10-4-17(5-11-24)19-22-8-12-25(19)14-16-3-1-6-21-13-16/h1-3,6-9,12-13,17H,4-5,10-11,14-15H2
• InChIKey: UBBYVGPYYBIIGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237286
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1283278
• LogD (pH = 7.4): -0.33039692
• Log P: -0.2995639
• 摩尔折射率: 104.2198 cm^3
• 极化性: 39.324497 Å^3
• 极化表面积: 83.69 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: 0
• Log P: -0.65
• LOG S: -1.41
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5