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

• ChemBase编号: 746159
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)Cn2c(=O)nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H22N6O2/c27-18(15-26-11-2-6-23-20(26)28)24-10-1-3-17(14-24)19-22-9-12-25(19)13-16-4-7-21-8-5-16/h2,4-9,11-12,17H,1,3,10,13-15H2
• InChIKey: CPCSGWATCRRHIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.230658
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0593157
• LogD (pH = 7.4): -0.17533748
• Log P: -0.14365646
• 摩尔折射率: 104.0658 cm^3
• 极化性: 39.32282 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: -0.6
• LOG S: -1.46
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5