2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 416916
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c([nH]c(=O)cc1c1ncccc1)c1ccc(CN(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccccn1
• InChI: InChI=1S/C22H20N6O/c1-28(15-18-13-23-10-11-24-18)14-16-5-7-17(8-6-16)22-26-20(12-21(29)27-22)19-4-2-3-9-25-19/h2-13H,14-15H2,1H3,(H,26,27,29)
• InChIKey: JOCKEKGYPYKPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-2-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[methyl(2-pyrazinylmethyl)amino]methyl}phenyl)-6-(2-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.032198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.01536377
• LogD (pH = 7.4): 1.0540044
• Log P: 1.1231699
• 摩尔折射率: 111.4937 cm^3
• 极化性: 42.256607 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.77
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6