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

• ChemBase编号: 487053
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN(CCn2cncc2)C)ccc1)c1nccnc1C
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1nccnc1C)CCn1ccnc1
• InChI: InChI=1S/C22H23N7O/c1-16-21(25-7-6-24-16)19-13-20(30)27-22(26-19)18-5-3-4-17(12-18)14-28(2)10-11-29-9-8-23-15-29/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,26,27,30)
• InChIKey: FTOLOUCKXTZFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.142082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4859073
• LogD (pH = 7.4): -0.571383
• Log P: 0.21571614
• 摩尔折射率: 116.0922 cm^3
• 极化性: 43.499645 Å^3
• 极化表面积: 88.3 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7