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

• ChemBase编号: 468474
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2c3c(nc(c2)NC2CCNCC2)[nH]cc3)nnc(c2c1cccc2)O
• Canonical SMILES: Oc1nnc(c2c1cccc2)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H20N6O/c27-20-15-4-2-1-3-13(15)18(25-26-20)16-11-17(23-12-5-8-21-9-6-12)24-19-14(16)7-10-22-19/h1-4,7,10-12,21H,5-6,8-9H2,(H,26,27)(H2,22,23,24)
• InChIKey: GXVDRUFEIWZTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851985
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2450777
• LogD (pH = 7.4): -0.43040156
• Log P: 0.9631659
• 摩尔折射率: 106.8191 cm^3
• 极化性: 42.46808 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 3