4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 577182
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(ncc(CN2CCC(C(=O)O)(CC2)C)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)(C)C(=O)O
• InChI: InChI=1S/C15H24N4O2/c1-3-6-16-14-17-9-12(10-18-14)11-19-7-4-15(2,5-8-19)13(20)21/h9-10H,3-8,11H2,1-2H3,(H,20,21)(H,16,17,18)
• InChIKey: NSUKMVQCNNKONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-methyl-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3666847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0789144
• LogD (pH = 7.4): -1.1159053
• Log P: -1.0782633
• 摩尔折射率: 83.5603 cm^3
• 极化性: 31.253988 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.55
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6