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

• ChemBase编号: 626414
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c1(c2c(=O)[nH]ccc2)c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: O=c1[nH]cccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H15N5O/c24-18-14(4-2-7-21-18)15-9-16(23-17-13(15)5-8-20-17)22-11-12-3-1-6-19-10-12/h1-10H,11H2,(H,21,24)(H2,20,22,23)
• InChIKey: SZRJUWXHMOSOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.256036
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2965479
• LogD (pH = 7.4): 1.5044004
• Log P: 1.5075377
• 摩尔折射率: 94.3426 cm^3
• 极化性: 34.91943 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 0.78
• LOG S: -0.88
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4