2-methyl-4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-5-propylpyrimidine

• ChemBase编号: 428397
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2nc(ncc2CCC)C)ccc1
• Canonical SMILES: CCCc1cnc(nc1c1cccc(c1)c1ccn(n1)Cc1cncn1C)C
• InChI: InChI=1S/C22H24N6/c1-4-6-19-12-24-16(2)25-22(19)18-8-5-7-17(11-18)21-9-10-28(26-21)14-20-13-23-15-27(20)3/h5,7-13,15H,4,6,14H2,1-3H3
• InChIKey: KNBRJCTVJWZCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-5-propylpyrimidine
• IUPAC传统名: 2-methyl-4-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-5-propylpyrimidine
• 别名: 2-methyl-4-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.32989
• LogD (pH = 7.4): 3.9048629
• Log P: 3.9771357
• 摩尔折射率: 122.3633 cm^3
• 极化性: 44.45311 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.79
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6