3-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 847400
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2cc3NC(=O)CNc3cc2)CCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6O2/c26-17-11-22-15-5-4-14(9-16(15)24-17)18(27)23-10-13-3-1-8-25(12-13)19-20-6-2-7-21-19/h2,4-7,9,13,22H,1,3,8,10-12H2,(H,23,27)(H,24,26)
• InChIKey: ZIDFANCZPSPQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: 3-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869305
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6324942
• LogD (pH = 7.4): 0.63470954
• Log P: 0.63473916
• 摩尔折射率: 105.8099 cm^3
• 极化性: 37.748962 Å^3
• 极化表面积: 99.25 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: 4
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.99
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4