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

• ChemBase编号: 540973
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCc1nc3c(c(n1)C)CCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O3/c1-10-12-3-2-4-13(12)22-16(21-10)7-8-20-17(25)11-5-6-14-15(9-11)24-19(27)18(26)23-14/h5-6,9H,2-4,7-8H2,1H3,(H,20,25)(H,23,26)(H,24,27)
• InChIKey: OGDKJSGRDKTVHO-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)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2441298
• LogD (pH = 7.4): 1.2435
• Log P: 1.2444811
• 摩尔折射率: 101.4462 cm^3
• 极化性: 36.46297 Å^3
• 极化表面积: 113.08 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: 3
• Log P: 0.81
• LOG S: -2.56
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 4