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

• ChemBase编号: 710262
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc(c2n(ncc2)C)c(cn1)C)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)c1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C19H21N5O/c1-13-5-4-6-15(9-13)25-16-11-24(12-16)19-20-10-14(2)18(22-19)17-7-8-21-23(17)3/h4-10,16H,11-12H2,1-3H3
• InChIKey: CXAGTGCJFUOAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]-4-(2-methylpyrazol-3-yl)pyrimidine
• 别名: 5-methyl-2-[3-(3-methylphenoxy)azetidin-1-yl]-4-(1-methyl-1H-pyrazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7744453
• LogD (pH = 7.4): 3.776609
• Log P: 3.7766366
• 摩尔折射率: 108.9778 cm^3
• 极化性: 37.797188 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.66
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4