4-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 372015
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2nc(nc(c2)C(C)C)N)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-12(2)16-10-17(23-20(21)22-16)18(25)24-9-3-4-15(11-24)13-5-7-14(8-6-13)19(26)27/h5-8,10,12,15H,3-4,9,11H2,1-2H3,(H,26,27)(H2,21,22,23)
• InChIKey: RRONULAAHJGYKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-[1-(2-amino-6-isopropylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(2-amino-6-isopropylpyrimidin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0797644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5196538
• LogD (pH = 7.4): -0.15412836
• Log P: 2.803707
• 摩尔折射率: 103.6262 cm^3
• 极化性: 38.38608 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4