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

• ChemBase编号: 533927
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)Cc1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Cc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H15N5O4/c1-9-11(15(22)20-16(23)19-9)5-14-17-7-18-21(14)6-10-2-3-12-13(4-10)25-8-24-12/h2-4,7H,5-6,8H2,1H3,(H2,19,20,22,23)
• InChIKey: UKWIHVWWCWLCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.95455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27527526
• LogD (pH = 7.4): 0.2741657
• Log P: 0.27536237
• 摩尔折射率: 98.7239 cm^3
• 极化性: 32.68522 Å^3
• 极化表面积: 107.37 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: 2
• Log P: 1.27
• LOG S: -2.77
• 极化表面积: 114.89 Å^2
• 可自由旋转的化学键: 4