5,6-dimethyl-2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 403038
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nc(ccc2)C)C)cc1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C21H24N4O/c1-14-6-5-7-19(22-14)13-25(4)12-17-8-10-18(11-9-17)20-23-16(3)15(2)21(26)24-20/h5-11H,12-13H2,1-4H3,(H,23,24,26)
• InChIKey: SHEUFJBVOVFGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.033085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9535505
• LogD (pH = 7.4): 2.4023163
• Log P: 2.5126266
• 摩尔折射率: 105.2641 cm^3
• 极化性: 39.845592 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5