2-(2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}phenyl)-6-(3-methylpyrazin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 712176
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(nc(cc(=O)[nH]1)c1nccnc1C)c1c(CN2CC(CC2)N(C)C)cccc1
• Canonical SMILES: CN(C1CCN(C1)Cc1ccccc1c1nc(cc(=O)[nH]1)c1nccnc1C)C
• InChI: InChI=1S/C22H26N6O/c1-15-21(24-10-9-23-15)19-12-20(29)26-22(25-19)18-7-5-4-6-16(18)13-28-11-8-17(14-28)27(2)3/h4-7,9-10,12,17H,8,11,13-14H2,1-3H3,(H,25,26,29)
• InChIKey: QCMITXSLSMOCLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9158
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.961776
• LogD (pH = 7.4): -1.5102929
• Log P: -0.26312333
• 摩尔折射率: 114.7374 cm^3
• 极化性: 43.49532 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.78
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5