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

• ChemBase编号: 569089
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN(Cc2c(nn(c2)C)C)C)cccc1
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)19-10-20(27)23-21(22-19)18-9-7-6-8-16(18)11-25(4)12-17-13-26(5)24-15(17)3/h6-10,13-14H,11-12H2,1-5H3,(H,22,23,27)
• InChIKey: QZWHWJSNLMUQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3849861
• LogD (pH = 7.4): 2.107104
• Log P: 2.4158356
• 摩尔折射率: 121.4851 cm^3
• 极化性: 41.14064 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: 1.87
• LOG S: -3.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6