2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 712098
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1ccc(CN(Cc2[nH]ncc2)C)cc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-27(15-19-11-12-23-26-19)14-16-7-9-18(10-8-16)22-24-20(13-21(28)25-22)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,23,26)(H,24,25,28)
• InChIKey: NIVCMZVHEACITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-6-phenyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-6-phenyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.051083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7126481
• LogD (pH = 7.4): 2.2605815
• Log P: 2.4172966
• 摩尔折射率: 112.4235 cm^3
• 极化性: 41.759315 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6