3-(prop-2-en-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-3-carboxylic acid

• ChemBase编号: 752868
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)NC(C)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(nc1)NC(C)C)C(=O)O
• InChI: InChI=1S/C17H26N4O2/c1-4-6-17(15(22)23)7-5-8-21(12-17)11-14-9-18-16(19-10-14)20-13(2)3/h4,9-10,13H,1,5-8,11-12H2,2-3H3,(H,22,23)(H,18,19,20)
• InChIKey: YZYKAMPMFGXZCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[2-(isopropylamino)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0507617
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44468522
• LogD (pH = 7.4): -0.45533347
• Log P: -0.4441406
• 摩尔折射率: 92.5472 cm^3
• 极化性: 34.685932 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7