4-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 689608
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c3c(nc(c2)NCc2ccncc2)[nH]cc3)[nH]nc1C(C)(C)C
• Canonical SMILES: CC(c1n[nH]c(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)(C)C
• InChI: InChI=1S/C19H21N7/c1-19(2,3)18-24-17(25-26-18)14-10-15(23-16-13(14)6-9-21-16)22-11-12-4-7-20-8-5-12/h4-10H,11H2,1-3H3,(H2,21,22,23)(H,24,25,26)
• InChIKey: WGSRIKOWSDUEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-tert-butyl-2H-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 7.8170123
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7000282
• LogD (pH = 7.4): 3.751727
• Log P: 3.8908513
• 摩尔折射率: 114.1931 cm^3
• 极化性: 39.136776 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -2.72
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5