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

• ChemBase编号: 484647
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1cc(CN(CCc2c[nH]nc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccccc1)CCc1cn[nH]c1
• InChI: InChI=1S/C23H23N5O/c1-28(11-10-18-14-24-25-15-18)16-17-6-5-9-20(12-17)23-26-21(13-22(29)27-23)19-7-3-2-4-8-19/h2-9,12-15H,10-11,16H2,1H3,(H,24,25)(H,26,27,29)
• InChIKey: XMQVHULBPZTDGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.330031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29648685
• LogD (pH = 7.4): 1.2914486
• Log P: 2.3717449
• 摩尔折射率: 117.301 cm^3
• 极化性: 43.526894 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.32
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7