4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 842602
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H22N6O2/c20-16(26)11-3-5-12(6-4-11)17-24-15-10-21-9-7-13(15)18(25-17)23-14-2-1-8-22-19(14)27/h3-6,14,21H,1-2,7-10H2,(H2,20,26)(H,22,27)(H,23,24,25)
• InChIKey: OXBDENBTFANLOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{4-[(2-oxopiperidin-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.633215
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9600953
• LogD (pH = 7.4): -0.20478486
• Log P: 0.5913844
• 摩尔折射率: 113.8443 cm^3
• 极化性: 38.72016 Å^3
• 极化表面积: 122.03 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: 4
• Log P: -1.95
• LOG S: -1.52
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 4