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

• ChemBase编号: 741539
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(C2CCN(CC2)C)CCOC)ccc1
• Canonical SMILES: COCCN(C1CCN(CC1)C)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C21H30N4O2/c1-16-13-20(26)23-21(22-16)18-6-4-5-17(14-18)15-25(11-12-27-3)19-7-9-24(2)10-8-19/h4-6,13-14,19H,7-12,15H2,1-3H3,(H,22,23,26)
• InChIKey: QHUKADBRTJATJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.950904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3939447
• LogD (pH = 7.4): -0.7622575
• Log P: 0.62731165
• 摩尔折射率: 110.8766 cm^3
• 极化性: 41.91692 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7