6-methyl-2-(morpholin-4-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 484087
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nc(NC(c2ncnn2CCC)C)cc(n1)C)N1CCOCC1
• Canonical SMILES: CCCn1ncnc1C(Nc1cc(C)nc(n1)N1CCOCC1)C
• InChI: InChI=1S/C16H25N7O/c1-4-5-23-15(17-11-18-23)13(3)20-14-10-12(2)19-16(21-14)22-6-8-24-9-7-22/h10-11,13H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: OZZCSQHFNRLFEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(morpholin-4-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(morpholin-4-yl)-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methyl-2-morpholin-4-yl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.729713
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.07633188
• LogD (pH = 7.4): 1.3787963
• Log P: 1.8037453
• 摩尔折射率: 107.0538 cm^3
• 极化性: 34.5846 Å^3
• 极化表面积: 80.99 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6