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

• ChemBase编号: 514176
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2n[nH]c(c2)c2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)c1ccccc1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-16-12-22(29)25-23(24-16)19-10-8-17(9-11-19)14-28(2)15-20-13-21(27-26-20)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,26,27)(H,24,25,29)
• InChIKey: NPWOFNMFGYCIFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.076317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6159596
• LogD (pH = 7.4): 2.9999967
• Log P: 3.1659155
• 摩尔折射率: 117.1735 cm^3
• 极化性: 44.915718 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: 3.11
• LOG S: -4.66
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6