3-(4-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 533861
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CCN(CCC(=O)N)CC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C21H29N5O2/c1-2-3-18-14-20(28)24-21(23-18)17-6-4-16(5-7-17)15-26-12-10-25(11-13-26)9-8-19(22)27/h4-7,14H,2-3,8-13,15H2,1H3,(H2,22,27)(H,23,24,28)
• InChIKey: BDOWXFYIXDDYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[4-(4-oxo-6-propyl-3H-pyrimidin-2-yl)phenyl]methyl}piperazin-1-yl)propanamide
• 别名: 3-{4-[4-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)benzyl]piperazin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.169648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6478577
• LogD (pH = 7.4): 0.10006955
• Log P: 0.87562567
• 摩尔折射率: 112.1633 cm^3
• 极化性: 42.431534 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.49
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 8