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

• ChemBase编号: 791699
• 分子式: C13H11N3O2
• 平均质量: 241.24534
• 单一同位素质量: 241.08512661
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C13H11N3O2/c1-7-11(12(17)16-13(18)15-7)9-2-3-10-8(6-9)4-5-14-10/h2-6,14H,1H3,(H2,15,16,17,18)
• InChIKey: VGUDWVOWLGZUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.905955
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.1136147
• LogD (pH = 7.4): 1.1122944
• Log P: 1.1136315
• 摩尔折射率: 67.327 cm^3
• 极化性: 26.246199 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.68
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 1