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

• ChemBase编号: 556250
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN2CC(CC2)COC)ccc1
• Canonical SMILES: COCC1CCN(C1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)c1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-28-15-17-7-10-26(14-17)13-16-3-2-4-19(11-16)22-24-20(12-21(27)25-22)18-5-8-23-9-6-18/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,24,25,27)
• InChIKey: VPTDSLAXXRUALO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7819805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8673099
• LogD (pH = 7.4): -0.33118162
• Log P: 0.79773813
• 摩尔折射率: 110.6828 cm^3
• 极化性: 41.782654 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: 1.11
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6