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

• ChemBase编号: 578590
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(c2c(nc(c1)NCc1cnccc1)[nH]cc2)c1c(N)ccnc1
• Canonical SMILES: Nc1ccncc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6/c19-16-4-6-21-11-15(16)14-8-17(24-18-13(14)3-7-22-18)23-10-12-2-1-5-20-9-12/h1-9,11H,10H2,(H2,19,21)(H2,22,23,24)
• InChIKey: YFIFHRUAUGJJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.5829 cm^3
• 极化性: 36.873634 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.006691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.015136364
• LogD (pH = 7.4): 0.5983783
• Log P: 1.3964608

Provided by Chembridge

• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -1.46