1-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 490184
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H22N6O3/c1-12-11-18-13(2)16(19-12)22-9-7-21(8-10-22)15(25)4-6-23-5-3-14(24)20-17(23)26/h3,5,11H,4,6-10H2,1-2H3,(H,20,24,26)
• InChIKey: JAWVMDQWYVCOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1167047
• LogD (pH = 7.4): -1.117985
• Log P: -1.1161165
• 摩尔折射率: 94.9969 cm^3
• 极化性: 35.484478 Å^3
• 极化表面积: 98.74 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: 1
• Log P: -0.75
• LOG S: -2.48
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4