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

• ChemBase编号: 516051
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CN(Cc1nccnc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C22H20N6O/c1-28(15-19-13-24-9-10-25-19)14-16-3-2-4-18(11-16)22-26-20(12-21(29)27-22)17-5-7-23-8-6-17/h2-13H,14-15H2,1H3,(H,26,27,29)
• InChIKey: ATPSFCJWGCPZOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3450853
• LogD (pH = 7.4): 0.672104
• Log P: 0.7373195
• 摩尔折射率: 111.8657 cm^3
• 极化性: 42.25211 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: 0.69
• LOG S: -2.59
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6