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

• ChemBase编号: 740446
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(Cc2nc(c[nH]2)C)C)ccc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H23N5O/c1-12-9-20-17(21-12)11-24(4)10-15-6-5-7-16(8-15)18-22-14(3)13(2)19(25)23-18/h5-9H,10-11H2,1-4H3,(H,20,21)(H,22,23,25)
• InChIKey: HQNIWZUJCAYWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.028468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4683402
• LogD (pH = 7.4): 1.5998206
• Log P: 1.6946502
• 摩尔折射率: 100.225 cm^3
• 极化性: 37.54812 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.46
• LOG S: -2.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5