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

• ChemBase编号: 455563
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c([nH]nc1C)C)CN(Cc1cc(c2[nH]c(=O)cc(n2)C)ccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H23N5O/c1-12-8-18(25)21-19(20-12)16-7-5-6-15(9-16)10-24(4)11-17-13(2)22-23-14(17)3/h5-9H,10-11H2,1-4H3,(H,22,23)(H,20,21,25)
• InChIKey: QAYDGPCTDUSIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.099038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49029392
• LogD (pH = 7.4): 1.2463806
• Log P: 1.5782689
• 摩尔折射率: 102.4232 cm^3
• 极化性: 37.4569 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5