N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 432854
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCCc1nc3c(c(n1)C)CCC3)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H21N5O2/c1-11-13-3-2-4-14(13)23-17(22-11)7-8-20-19(26)12-5-6-15-16(9-12)24-18(25)10-21-15/h5-6,9,21H,2-4,7-8,10H2,1H3,(H,20,26)(H,24,25)
• InChIKey: UNYVHYONHRXKOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869289
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.125132
• LogD (pH = 7.4): 1.1254743
• Log P: 1.12548
• 摩尔折射率: 101.0667 cm^3
• 极化性: 36.36774 Å^3
• 极化表面积: 96.01 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: 1.36
• LOG S: -2.92
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4