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

• ChemBase编号: 547389
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(cc(=O)[nH]1)c1cnccc1)c1c(CN2CC(CC2)COC)cccc1
• Canonical SMILES: COCC1CCN(C1)Cc1ccccc1c1[nH]c(=O)cc(n1)c1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-28-15-16-8-10-26(13-16)14-18-5-2-3-7-19(18)22-24-20(11-21(27)25-22)17-6-4-9-23-12-17/h2-7,9,11-12,16H,8,10,13-15H2,1H3,(H,24,25,27)
• InChIKey: HEAQDOIVEGJPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.844755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9408733
• LogD (pH = 7.4): -0.5165684
• Log P: 0.6714802
• 摩尔折射率: 110.6828 cm^3
• 极化性: 41.7837 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6