2,5-dimethyl-4-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 751161
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: n1n(ccc1c1cc(c2nc(ncc2C)C)ccc1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)Cn1ccc(n1)c1cccc(c1)c1nc(C)ncc1C
• InChI: InChI=1S/C22H21N5/c1-15-13-23-17(3)25-22(15)19-8-5-7-18(12-19)21-10-11-27(26-21)14-20-9-4-6-16(2)24-20/h4-13H,14H2,1-3H3
• InChIKey: VJWFRJUCHLBFCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-(3-{1-[(6-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-(3-{1-[(6-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2,5-dimethyl-4-(3-{1-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0924354
• LogD (pH = 7.4): 4.3331647
• Log P: 4.3373036
• 摩尔折射率: 117.3447 cm^3
• 极化性: 43.099957 Å^3
• 极化表面积: 56.49 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: 3.47
• LOG S: -3.45
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4