4-(morpholin-4-yl)-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 835308
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: n1c(cc(nc1N)N1CCN(CCn2ncnc2)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H25N9O/c17-16-20-14(11-15(21-16)24-7-9-26-10-8-24)23-4-1-22(2-5-23)3-6-25-13-18-12-19-25/h11-13H,1-10H2,(H2,17,20,21)
• InChIKey: NSWDAWGVHQXVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-(4-morpholinyl)-6-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.019974
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -2.1532865
• LogD (pH = 7.4): 0.22539331
• Log P: 0.47627872
• 摩尔折射率: 114.144 cm^3
• 极化性: 36.62604 Å^3
• 极化表面积: 101.46 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: 1
• Log P: -0.56
• LOG S: -1.64
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5