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

• ChemBase编号: 586319
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(CC2CN(CC(C)C)CC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1)CC1CCN(C1)CC(C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)12-26-10-9-19(15-26)14-25(4)13-18-5-7-20(8-6-18)22-23-17(3)11-21(27)24-22/h5-8,11,16,19H,9-10,12-15H2,1-4H3,(H,23,24,27)
• InChIKey: BCAPXKXDRBILQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8874202
• LogD (pH = 7.4): -0.4184148
• Log P: 1.6789255
• 摩尔折射率: 113.6955 cm^3
• 极化性: 43.082188 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7