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

• ChemBase编号: 525073
• 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(Cc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-27(15-18-13-24-28(2)16-18)14-17-7-6-10-20(11-17)23-25-21(12-22(29)26-23)19-8-4-3-5-9-19/h3-13,16H,14-15H2,1-2H3,(H,25,26,29)
• InChIKey: BHYOEQRAKXIYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54339373
• LogD (pH = 7.4): 2.2439394
• Log P: 2.523489
• 摩尔折射率: 127.762 cm^3
• 极化性: 43.52076 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 2.62
• LOG S: -4.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6