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

• ChemBase编号: 343037
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NCCOC)[nH]cc2
• Canonical SMILES: COCCNc1cc(c2c[nH]c(=O)[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H15N5O3/c1-22-5-4-15-11-6-9(8-2-3-16-12(8)18-11)10-7-17-14(21)19-13(10)20/h2-3,6-7H,4-5H2,1H3,(H2,15,16,18)(H2,17,19,20,21)
• InChIKey: CNKONFPHKOKACK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630304
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.026888197
• LogD (pH = 7.4): 0.07752938
• Log P: 0.08160856
• 摩尔折射率: 80.8544 cm^3
• 极化性: 30.2535 Å^3
• 极化表面积: 108.14 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: 0.21
• LOG S: -2.89
• 极化表面积: 115.66 Å^2
• 可自由旋转的化学键: 5