1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 671988
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H26N6O2/c1-12-11-14(21-16(19)20-12)23-9-6-18(7-10-23,15(25)26)24-8-5-13(22-24)17(2,3)4/h5,8,11H,6-7,9-10H2,1-4H3,(H,25,26)(H2,19,20,21)
• InChIKey: MCPHLUPBJSXPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-4-(3-tert-butyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7360218
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.446012
• LogD (pH = 7.4): 0.35781524
• Log P: 0.4407334
• 摩尔折射率: 111.545 cm^3
• 极化性: 37.13589 Å^3
• 极化表面积: 110.16 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: 2.21
• LOG S: -3.31
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 4