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

• ChemBase编号: 600308
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(CN2C(c3ncccc3)CCC2)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-2-18-14-21(27)25-22(24-18)17-8-5-7-16(13-17)15-26-12-6-10-20(26)19-9-3-4-11-23-19/h3-5,7-9,11,13-14,20H,2,6,10,12,15H2,1H3,(H,24,25,27)
• InChIKey: NPQODOZEHOMHKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.085594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1231939
• LogD (pH = 7.4): 2.7920508
• Log P: 3.0385337
• 摩尔折射率: 108.1258 cm^3
• 极化性: 41.033573 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5