4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidine

• ChemBase编号: 826692
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2CC(C2)Oc2cc(ccc2)C)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CC(C1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C21H25N5O/c1-5-26-16(4)20(15(3)24-26)19-9-10-22-21(23-19)25-12-18(13-25)27-17-8-6-7-14(2)11-17/h6-11,18H,5,12-13H2,1-4H3
• InChIKey: KYIAEDFCRTXIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidine
• 别名: 4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-methylphenoxy)-1-azetidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.028536
• LogD (pH = 7.4): 4.0309234
• Log P: 4.030954
• 摩尔折射率: 118.5489 cm^3
• 极化性: 41.409653 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.91
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5