2-methyl-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 576427
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-14-23-11-17(19(27)24-14)20(28)26-8-3-5-16(13-26)18-22-7-9-25(18)12-15-4-2-6-21-10-15/h2,4,6-7,9-11,16H,3,5,8,12-13H2,1H3,(H,23,24,27)
• InChIKey: QMWBLPKCZKNYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-({3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.011629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9356905
• LogD (pH = 7.4): -0.15928097
• Log P: -0.12075025
• 摩尔折射率: 103.4297 cm^3
• 极化性: 39.32441 Å^3
• 极化表面积: 92.48 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: -1.19
• LOG S: -0.95
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4