4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 467573
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c(cc1)OC)CNC)NCc1ncccc1
• Canonical SMILES: CNCc1cc(ccc1OC)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H23N5O/c1-23-13-16-11-15(6-7-20(16)28-2)19-12-21(27-22-18(19)8-10-25-22)26-14-17-5-3-4-9-24-17/h3-12,23H,13-14H2,1-2H3,(H2,25,26,27)
• InChIKey: NWBSRBZIZIURFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{4-methoxy-3-[(methylamino)methyl]phenyl}-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.047396
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86113125
• LogD (pH = 7.4): 1.2084367
• Log P: 2.9252086
• 摩尔折射率: 112.2284 cm^3
• 极化性: 44.378555 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -1.63
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 7