N-(pyridin-4-ylmethyl)-4-(quinolin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 537333
• 分子式: C22H17N5
• 平均质量: 351.40388
• 单一同位素质量: 351.14839557
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c2c(ncc1)cccc2
• Canonical SMILES: n1ccc(cc1)CNc1cc(c2c(n1)[nH]cc2)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H17N5/c1-2-4-20-17(3-1)16(7-11-24-20)19-13-21(27-22-18(19)8-12-25-22)26-14-15-5-9-23-10-6-15/h1-13H,14H2,(H2,25,26,27)
• InChIKey: LWEOATSQUNQPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9896307
• LogD (pH = 7.4): 3.587091
• Log P: 3.6007137
• 摩尔折射率: 106.9607 cm^3
• 极化性: 43.37861 Å^3
• 极化表面积: 66.49 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: 3.22
• LOG S: -4.32
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4