6-ethyl-2-(morpholin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 592967
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c1(nc(cc(n1)CC)NCc1c(n2ncnc2)nccc1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2cccnc2n2cncn2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H22N8O/c1-2-15-10-16(24-18(23-15)25-6-8-27-9-7-25)21-11-14-4-3-5-20-17(14)26-13-19-12-22-26/h3-5,10,12-13H,2,6-9,11H2,1H3,(H,21,23,24)
• InChIKey: BUTYVFQDOFMKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.212126
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.34112424
• LogD (pH = 7.4): 1.6639776
• Log P: 2.0177636
• 摩尔折射率: 106.2021 cm^3
• 极化性: 37.8403 Å^3
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 6