1,3-dimethyl-6-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 771912
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1Cc2n(ccc2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCn3c(C2)ccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C14H16N4O3/c1-15-11(8-12(19)16(2)14(15)21)13(20)18-7-6-17-5-3-4-10(17)9-18/h3-5,8H,6-7,9H2,1-2H3
• InChIKey: TUQSYQYECNPPRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrimidine-2,4-dione
• 别名: 6-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36339355
• LogD (pH = 7.4): -0.36339337
• Log P: -0.36339337
• 摩尔折射率: 76.8602 cm^3
• 极化性: 28.44621 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.27
• 极化表面积: 69.24 Å^2
• 可自由旋转的化学键: 1