2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 860898
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c26-18-10-17(16-2-1-7-21-11-16)23-20(24-18)15-5-3-14(4-6-15)12-25-9-8-22-19(27)13-25/h1-7,10-11H,8-9,12-13H2,(H,22,27)(H,23,24,26)
• InChIKey: PXCXRNHZPNYRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(3-oxopiperazin-1-yl)methyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.042611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64312255
• LogD (pH = 7.4): 0.05789952
• Log P: 0.089911185
• 摩尔折射率: 102.9236 cm^3
• 极化性: 38.618046 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 0.93
• LOG S: -2.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4