5-{1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 477517
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nnn(c1)CCC1(CC(OCC1)(C)C)c1ccccc1)c1cncnc1
• Canonical SMILES: CC1(C)OCCC(C1)(CCn1nnc(c1)c1cncnc1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-20(2)15-21(9-11-27-20,18-6-4-3-5-7-18)8-10-26-14-19(24-25-26)17-12-22-16-23-13-17/h3-7,12-14,16H,8-11,15H2,1-2H3
• InChIKey: YJPPJOSTOKRYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 5-{1-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 5-{1-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0491943
• LogD (pH = 7.4): 3.0491998
• Log P: 3.0491998
• 摩尔折射率: 116.3455 cm^3
• 极化性: 41.41633 Å^3
• 极化表面积: 65.72 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: 2.36
• LOG S: -3.87
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5