1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 416615
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(c2nc(c(cn2)C)N)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncc(c(n1)N)C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H20N6O3/c1-12-11-20-17(21-15(12)19)23-8-5-18(6-9-23,16(25)26)24-7-4-13(22-24)14-3-2-10-27-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: ZOHLWDBQTSLOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• 别名: 1-(4-amino-5-methylpyrimidin-2-yl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9613676
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4643249
• LogD (pH = 7.4): -0.10052139
• Log P: 0.48900557
• 摩尔折射率: 110.8559 cm^3
• 极化性: 37.67446 Å^3
• 极化表面积: 123.3 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: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 123.3 Å^2
• 可自由旋转的化学键: 4