4-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 426620
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(cc1C)C)CCn1c(c2cnc(nc2)N2CCOCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1)C)CCn1ccnc1c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H23N7O/c1-14-11-15(2)25(22-14)6-5-23-4-3-19-17(23)16-12-20-18(21-13-16)24-7-9-26-10-8-24/h3-4,11-13H,5-10H2,1-2H3
• InChIKey: FFUMQLAHRWFAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]imidazol-2-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.88590056
• LogD (pH = 7.4): 1.2981919
• Log P: 1.3085536
• 摩尔折射率: 121.8581 cm^3
• 极化性: 37.550224 Å^3
• 极化表面积: 73.89 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: 0
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5