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

• ChemBase编号: 774566
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6O2/c24-16-13(9-21-17(25)23-16)12-7-14(22-15-11(12)4-6-19-15)20-8-10-3-1-2-5-18-10/h1-7,9H,8H2,(H2,19,20,22)(H2,21,23,24,25)
• InChIKey: PZAZQZRAGPFFAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630303
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.612027
• LogD (pH = 7.4): 0.7128524
• Log P: 0.71685666
• 摩尔折射率: 91.7444 cm^3
• 极化性: 34.540073 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.66
• LOG S: -0.9
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 4