1-(2-amino-6-methylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 621693
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(C(=O)O)(CN(c2nc(nc(c2)C)N)CCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)(Cc1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H24N4O2/c1-13-6-3-4-7-15(13)11-19(17(24)25)8-5-9-23(12-19)16-10-14(2)21-18(20)22-16/h3-4,6-7,10H,5,8-9,11-12H2,1-2H3,(H,24,25)(H2,20,21,22)
• InChIKey: ZZHINVPRFSAPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-3-(2-methylbenzyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2071958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4643403
• LogD (pH = 7.4): 1.3663523
• Log P: 1.4526018
• 摩尔折射率: 99.1684 cm^3
• 极化性: 36.61345 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.03
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 4