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

• ChemBase编号: 746523
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)NCc2ccccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(nc1)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-2-9-21(19(26)27)10-6-11-25(16-21)15-18-13-23-20(24-14-18)22-12-17-7-4-3-5-8-17/h2-5,7-8,13-14H,1,6,9-12,15-16H2,(H,26,27)(H,22,23,24)
• InChIKey: FTXVDMGMWPDFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0497859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.506409
• LogD (pH = 7.4): 0.49573627
• Log P: 0.5069508
• 摩尔折射率: 107.9924 cm^3
• 极化性: 40.589874 Å^3
• 极化表面积: 78.35 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: 2.89
• LOG S: -6.41
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 8