N-{[1-({2-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 656947
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc(cc(=O)[nH]1)C(C)C)c1c(CN2CCC(CNC(=O)C)CC2)cccc1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)20-12-21(28)25-22(24-20)19-7-5-4-6-18(19)14-26-10-8-17(9-11-26)13-23-16(3)27/h4-7,12,15,17H,8-11,13-14H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: WUPIHEYCDPJMBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({2-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-[(1-{[2-(4-isopropyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-({1-[2-(4-isopropyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.269277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2243392
• LogD (pH = 7.4): 0.44028914
• Log P: 1.4190013
• 摩尔折射率: 113.0212 cm^3
• 极化性: 42.74655 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.18
• LOG S: -3.0
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6