5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 400605
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2c[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C15H18N6O2/c1-21(2)6-5-16-12-7-10(9-3-4-17-13(9)19-12)11-8-18-15(23)20-14(11)22/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,19)(H2,18,20,22,23)
• InChIKey: IHJSVYCPHGRJBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689789
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.9498072
• LogD (pH = 7.4): -1.2660106
• Log P: -0.15407558
• 摩尔折射率: 87.83 cm^3
• 极化性: 32.89881 Å^3
• 极化表面积: 102.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 109.67 Å^2
• 可自由旋转的化学键: 5