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

• ChemBase编号: 390296
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN(Cc2c(nn(c2)C)C)C)ccc1
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C23H24N6O/c1-16-20(15-29(3)27-16)14-28(2)13-17-6-4-7-18(10-17)23-25-21(11-22(30)26-23)19-8-5-9-24-12-19/h4-12,15H,13-14H2,1-3H3,(H,25,26,30)
• InChIKey: XNGMNLZJCBVJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0630865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5886354
• LogD (pH = 7.4): 1.1261375
• Log P: 1.4209459
• 摩尔折射率: 130.1966 cm^3
• 极化性: 44.375706 Å^3
• 极化表面积: 75.41 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6