1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 393866
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(cnn2)cccc1NC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O2/c26-18(22-15-2-1-7-25-13-21-23-17(15)25)20-12-16(14-3-5-19-6-4-14)24-8-10-27-11-9-24/h1-7,13,16H,8-12H2,(H2,20,22,26)
• InChIKey: APZSXDVVVFGVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.085865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0740539
• LogD (pH = 7.4): -0.7136367
• Log P: -0.7063495
• 摩尔折射率: 103.8085 cm^3
• 极化性: 37.8461 Å^3
• 极化表面积: 96.68 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: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -1.4
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 5