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

• ChemBase编号: 764836
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CC(Oc3ncccc3)CCC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCCC(C1)Oc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-16-12-20(27)25-22(24-16)18-7-4-6-17(13-18)14-26-11-5-8-19(15-26)28-21-9-2-3-10-23-21/h2-4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1H3,(H,24,25,27)
• InChIKey: DNSWYHDUTKYCMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3104717
• LogD (pH = 7.4): 2.0767782
• Log P: 2.6824958
• 摩尔折射率: 110.302 cm^3
• 极化性: 41.707104 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5