1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

• ChemBase编号: 591663
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CC(C(=O)O)(CCCc3ccccc3)CCC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCCC(C1)(CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H25N5O2/c20-15-12-16(23-18(21)22-15)24-11-5-10-19(13-24,17(25)26)9-4-8-14-6-2-1-3-7-14/h1-3,6-7,12H,4-5,8-11,13H2,(H,25,26)(H4,20,21,22,23)
• InChIKey: LJIWGZSNRNUHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid
• 别名: 1-(2,6-diaminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2215514
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4931885
• LogD (pH = 7.4): 1.0631475
• Log P: 1.4667757
• 摩尔折射率: 103.7516 cm^3
• 极化性: 37.83567 Å^3
• 极化表面积: 118.36 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: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -3.77
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 6