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

• ChemBase编号: 846187
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CCC(CC2)N(C)C)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-5-9-18-15-21(27)24-22(23-18)20-10-7-6-8-17(20)16-26-13-11-19(12-14-26)25(2)3/h6-8,10,15,19H,4-5,9,11-14,16H2,1-3H3,(H,23,24,27)
• InChIKey: YIQIEJLAUBCABV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.022965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0152295
• LogD (pH = 7.4): 0.28369862
• Log P: 1.971366
• 摩尔折射率: 113.5591 cm^3
• 极化性: 43.082565 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7