6-methyl-5-[6-(methylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 748689
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1c2c(nc(c1)NC)[nH]cc2
• Canonical SMILES: CNc1cc(c2c(C)[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H13N5O2/c1-6-10(12(19)18-13(20)16-6)8-5-9(14-2)17-11-7(8)3-4-15-11/h3-5H,1-2H3,(H2,14,15,17)(H2,16,18,19,20)
• InChIKey: BQOHQXNDQCXHPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902003
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.21925405
• LogD (pH = 7.4): 0.32769933
• Log P: 0.3306568
• 摩尔折射率: 75.63 cm^3
• 极化性: 27.697453 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.2
• LOG S: -2.2
• 极化表面积: 106.43 Å^2
• 可自由旋转的化学键: 2