6-methyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 453348
• 分子式: C14H19N7O3
• 平均质量: 333.34576
• 单一同位素质量: 333.1549375
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(Cc2nnc[nH]2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nnc[nH]1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H19N7O3/c1-9-10(13(23)18-14(24)17-9)6-12(22)21-4-2-20(3-5-21)7-11-15-8-16-19-11/h8H,2-7H2,1H3,(H,15,16,19)(H2,17,18,23,24)
• InChIKey: QXISGCGOYYGIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.444711
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0032048
• LogD (pH = 7.4): -2.9323828
• Log P: -2.927094
• 摩尔折射率: 87.1882 cm^3
• 极化性: 31.956156 Å^3
• 极化表面积: 123.32 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: 6
• 质子供体: 3
• Log P: -0.62
• LOG S: -2.41
• 极化表面积: 130.84 Å^2
• 可自由旋转的化学键: 4