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

• ChemBase编号: 535512
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c12nc(cc(c3c[nH]c(=O)nc3)c1cc[nH]2)NCc1cnccc1
• Canonical SMILES: O=c1ncc(c[nH]1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6O/c24-17-21-9-12(10-22-17)14-6-15(23-16-13(14)3-5-19-16)20-8-11-2-1-4-18-7-11/h1-7,9-10H,8H2,(H2,19,20,23)(H,21,22,24)
• InChIKey: NXZBQVQCFHYXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrimidin-2-one
• 别名: 5-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.938428
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4403643
• LogD (pH = 7.4): 0.8357318
• Log P: 0.84426934
• 摩尔折射率: 91.3761 cm^3
• 极化性: 34.04562 Å^3
• 极化表面积: 95.06 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: 3
• Log P: -0.26
• LOG S: -1.31
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4