5-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 821782
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNc1oc(nn1)C(C)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C11H15N5O3/c1-11(2,3)8-15-16-10(19-8)13-5-6-4-12-9(18)14-7(6)17/h4H,5H2,1-3H3,(H,13,16)(H2,12,14,17,18)
• InChIKey: XECCVKVKUSWIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[(5-tert-butyl-1,3,4-oxadiazol-2-yl)amino]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.590493
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.18765606
• LogD (pH = 7.4): -0.19036348
• Log P: -0.18761976
• 摩尔折射率: 68.6336 cm^3
• 极化性: 24.682644 Å^3
• 极化表面积: 109.15 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: 3
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 116.67 Å^2
• 可自由旋转的化学键: 4