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

• ChemBase编号: 836292
• 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(CN2CCC(Oc3cnccc3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-16-12-21(27)25-22(24-16)18-5-2-4-17(13-18)15-26-10-7-19(8-11-26)28-20-6-3-9-23-14-20/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3,(H,24,25,27)
• InChIKey: WHQFAHKDLFOYLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.116914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6671313
• LogD (pH = 7.4): 1.1367991
• Log P: 1.6470433
• 摩尔折射率: 110.2093 cm^3
• 极化性: 41.70419 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: 2.08
• LOG S: -3.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5