6-ethyl-2-(4-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 509723
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN2CCC(Cn3nccc3)CC2)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-2-20-14-21(28)25-22(24-20)19-6-4-17(5-7-19)15-26-12-8-18(9-13-26)16-27-11-3-10-23-27/h3-7,10-11,14,18H,2,8-9,12-13,15-16H2,1H3,(H,24,25,28)
• InChIKey: WHGMPSSIFQKMDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.281606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41055337
• LogD (pH = 7.4): 1.2380391
• Log P: 2.255465
• 摩尔折射率: 124.1484 cm^3
• 极化性: 42.337254 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6