6-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 856614
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1ccnc2c1ccn2C
• InChI: InChI=1S/C13H12N4O2/c1-7-10(12(18)16-13(19)15-7)8-3-5-14-11-9(8)4-6-17(11)2/h3-6H,1-2H3,(H2,15,16,18,19)
• InChIKey: XNSJTVYHDWUGCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.902445
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4849384
• LogD (pH = 7.4): 0.4857222
• Log P: 0.4870972
• 摩尔折射率: 70.0194 cm^3
• 极化性: 26.471354 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.85
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 1