1,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 750507
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H20N6O4/c1-10-16-12(17-25-10)9-20-4-6-21(7-5-20)14(23)11-8-13(22)19(3)15(24)18(11)2/h8H,4-7,9H2,1-3H3
• InChIKey: XMRPVQJEHHNJCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}carbonyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.86110854
• LogD (pH = 7.4): -0.8361391
• Log P: -0.83581126
• 摩尔折射率: 89.9138 cm^3
• 极化性: 32.93167 Å^3
• 极化表面积: 103.09 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: 7
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.56
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 3