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

• ChemBase编号: 404784
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: c12nc(cc(c3nc(ccn3)N)c1cc[nH]2)NCc1ncccc1
• Canonical SMILES: Nc1ccnc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H15N7/c18-14-5-8-21-17(23-14)13-9-15(24-16-12(13)4-7-20-16)22-10-11-3-1-2-6-19-11/h1-9H,10H2,(H2,18,21,23)(H2,20,22,24)
• InChIKey: ACVVIQGGVHBHNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627007
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0487058
• LogD (pH = 7.4): 2.3126876
• Log P: 2.3172288
• 摩尔折射率: 104.4703 cm^3
• 极化性: 35.280174 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 0.78
• LOG S: -0.88
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4