5,6-dimethyl-2-[4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 617662
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(c2[nH]c(=O)c(c(n2)C)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C21H27N5O/c1-13-14(2)22-20(23-21(13)27)18-9-7-17(8-10-18)11-25(5)12-19-15(3)24-26(6)16(19)4/h7-10H,11-12H2,1-6H3,(H,22,23,27)
• InChIKey: LFMFSBGFNNAYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[4-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-[4-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.057356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017132498
• LogD (pH = 7.4): 1.7551951
• Log P: 2.0888867
• 摩尔折射率: 121.9963 cm^3
• 极化性: 41.06083 Å^3
• 极化表面积: 62.52 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: 1.91
• LOG S: -3.5
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5