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

• ChemBase编号: 549106
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1ccc(CN(Cc2c(nn(c2)C)C)C)cc1
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C22H27N5O/c1-15-19(14-27(3)25-15)13-26(2)12-16-7-9-18(10-8-16)22-23-20(11-21(28)24-22)17-5-4-6-17/h7-11,14,17H,4-6,12-13H2,1-3H3,(H,23,24,28)
• InChIKey: KQVRRQORBFUHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.4014084
• 摩尔折射率: 124.2839 cm^3
• 极化性: 42.252365 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
• Acid pKa: 9.092203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37404758
• LogD (pH = 7.4): 2.09466

Provided by Chembridge

• Log P: 2.25
• LOG S: -3.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1