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

• ChemBase编号: 574620
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c([nH]nc1C)C)CN(Cc1ccc(c2[nH]c(=O)cc(n2)COC)cc1)C
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-18(14(2)24-23-13)11-25(3)10-15-5-7-16(8-6-15)20-21-17(12-27-4)9-19(26)22-20/h5-9H,10-12H2,1-4H3,(H,23,24)(H,21,22,26)
• InChIKey: OWTSFJDCQXTHHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.084669
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9213005
• LogD (pH = 7.4): 0.8202144
• Log P: 1.1606678
• 摩尔折射率: 108.7181 cm^3
• 极化性: 39.992126 Å^3
• 极化表面积: 82.61 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: 2
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7