6-methyl-5-(5-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 504081
• 分子式: C14H13N3O2
• 平均质量: 255.27192
• 单一同位素质量: 255.10077667
• SMILES: c1(c2c3c([nH]c2)ccc(c3)C)c(=O)[nH]c(=O)[nH]c1C
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H13N3O2/c1-7-3-4-11-9(5-7)10(6-15-11)12-8(2)16-14(19)17-13(12)18/h3-6,15H,1-2H3,(H2,16,17,18,19)
• InChIKey: NOILMHPUDIHVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(5-methyl-1H-indol-3-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(5-methyl-1H-indol-3-yl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(5-methyl-1H-indol-3-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.89859
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.6270357
• LogD (pH = 7.4): 1.625693
• Log P: 1.6270529
• 摩尔折射率: 72.3682 cm^3
• 极化性: 28.014019 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 1