1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 437323
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nc(cc(n2)C)NC)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C15H20N6O2/c1-11-10-12(16-2)19-14(18-11)20-8-4-15(5-9-20,13(22)23)21-7-3-6-17-21/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,22,23)(H,16,18,19)
• InChIKey: IQDDDWPGIYSVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 2.56
• LOG S: -3.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 98.7445 cm^3
• 极化性: 31.717731 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.3934093
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1866077
• LogD (pH = 7.4): -1.3260239
• Log P: -1.1924882