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

• ChemBase编号: 528787
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: c1(c2c3c(nc(c2)NCc2ncccc2)[nH]cc3)nnc(c2c1cccc2)O
• Canonical SMILES: Oc1nnc(c2c1cccc2)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H16N6O/c28-21-16-7-2-1-6-14(16)19(26-27-21)17-11-18(25-20-15(17)8-10-23-20)24-12-13-5-3-4-9-22-13/h1-11H,12H2,(H,27,28)(H2,23,24,25)
• InChIKey: DSDHRPLPRXATAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.63132
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.9152975
• LogD (pH = 7.4): 2.9678578
• Log P: 2.993308
• 摩尔折射率: 108.5962 cm^3
• 极化性: 43.000805 Å^3
• 极化表面积: 99.61 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: 5
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.37
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 4