5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 713647
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(c2nc(cnc2C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H22N6O3/c1-11-9-18-12(2)15(20-11)23-6-4-22(5-7-23)14(24)8-13-10-19-17(26)21(3)16(13)25/h9-10H,4-8H2,1-3H3,(H,19,26)
• InChIKey: ZYGFBDMZFIHPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3118036
• LogD (pH = 7.4): -1.3115406
• Log P: -1.3112352
• 摩尔折射率: 94.8364 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.2
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3