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

• ChemBase编号: 604526
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(cc(n1)CC)NCc1n(cnn1)CCC)N1CCOCC1
• Canonical SMILES: CCCn1cnnc1CNc1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-3-5-23-12-18-21-15(23)11-17-14-10-13(4-2)19-16(20-14)22-6-8-24-9-7-22/h10,12H,3-9,11H2,1-2H3,(H,17,19,20)
• InChIKey: VFMRXNRAJCNNBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.243706
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3260012
• LogD (pH = 7.4): 0.999104
• Log P: 1.3389308
• 摩尔折射率: 97.177 cm^3
• 极化性: 34.59299 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.66
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7