N-(1-{[2-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidin-3-yl)-N-methylacetamide

• ChemBase编号: 781061
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CC(N(C(=O)C)C)CC2)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-5-9-18-13-21(28)24-22(23-18)20-10-7-6-8-17(20)14-26-12-11-19(15-26)25(3)16(2)27/h6-8,10,13,19H,4-5,9,11-12,14-15H2,1-3H3,(H,23,24,28)
• InChIKey: AUVGIVSFKSGUJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.81
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 112.9649 cm^3
• 极化性: 42.746555 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.135811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65241736
• LogD (pH = 7.4): 1.109137
• Log P: 1.7798918