[(2-methoxy-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl](methyl)amine

• ChemBase编号: 641761
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c12c(c3cc(c(cc3)OC)CNC)ccnc1[nH]cc2
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3O/c1-17-10-12-9-11(3-4-15(12)20-2)13-5-7-18-16-14(13)6-8-19-16/h3-9,17H,10H2,1-2H3,(H,18,19)
• InChIKey: NMTFBJLGMICWOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxy-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl](methyl)amine
• IUPAC传统名: [(2-methoxy-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)methyl](methyl)amine
• 别名: 1-[2-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.204514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86435294
• LogD (pH = 7.4): 0.5748616
• Log P: 2.2697003
• 摩尔折射率: 79.7876 cm^3
• 极化性: 32.730682 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 2.8
• LOG S: -2.53
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4