6-cyclobutyl-2-[3-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 764798
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN(Cc2nc(ccc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C23H26N4O/c1-16-6-3-11-20(24-16)15-27(2)14-17-7-4-10-19(12-17)23-25-21(13-22(28)26-23)18-8-5-9-18/h3-4,6-7,10-13,18H,5,8-9,14-15H2,1-2H3,(H,25,26,28)
• InChIKey: XWDZCTNMCRXDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.073563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4568834
• LogD (pH = 7.4): 2.8869631
• Log P: 2.9921262
• 摩尔折射率: 112.7014 cm^3
• 极化性: 42.800537 Å^3
• 极化表面积: 57.59 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: 2.92
• LOG S: -3.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6