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

• ChemBase编号: 444905
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(ncc1)N)NCc1cnccc1
• Canonical SMILES: Nc1nccc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H15N7/c18-17-21-7-4-14(23-17)13-8-15(24-16-12(13)3-6-20-16)22-10-11-2-1-5-19-9-11/h1-9H,10H2,(H2,18,21,23)(H2,20,22,24)
• InChIKey: NTMPLLOJVXFOEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.827904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5540409
• LogD (pH = 7.4): 1.7523682
• Log P: 1.7552592
• 摩尔折射率: 93.9781 cm^3
• 极化性: 35.966198 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: 0.96
• LOG S: -1.03
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4