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

• ChemBase编号: 475391
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(Cc2cn(nc2)C)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-23(11-15-9-20-24(2)12-15)10-14-5-4-6-16(7-14)19-21-17(13-26-3)8-18(25)22-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,22,25)
• InChIKey: TVQNBBJIKHRZCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.073724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9566953
• LogD (pH = 7.4): 0.74421453
• Log P: 1.0245873
• 摩尔折射率: 114.1929 cm^3
• 极化性: 38.229748 Å^3
• 极化表面积: 71.75 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: 0.3
• LOG S: -3.35
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7