6-ethyl-2-(morpholin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 593077
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(nc(cc(n1)CC)NCc1ncn[nH]1)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2ncn[nH]2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C13H19N7O/c1-2-10-7-11(14-8-12-15-9-16-19-12)18-13(17-10)20-3-5-21-6-4-20/h7,9H,2-6,8H2,1H3,(H,14,17,18)(H,15,16,19)
• InChIKey: GJSOGXXQJLVSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-(2H-1,2,4-triazol-3-ylmethyl)pyrimidin-4-amine
• 别名: 6-ethyl-2-(4-morpholinyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 8.355086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7331664
• LogD (pH = 7.4): 0.54151964
• Log P: 0.6443746
• 摩尔折射率: 82.6982 cm^3
• 极化性: 29.164284 Å^3
• 极化表面积: 91.85 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.26
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5