N-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 723751
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C18H20N6O2/c1-12-3-4-16(26-12)14-11-15(23-22-14)17(25)24-9-5-13(6-10-24)21-18-19-7-2-8-20-18/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: DRZSYQQUYPQGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-(1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 8.666908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82271045
• LogD (pH = 7.4): 0.8038997
• Log P: 0.8262433
• 摩尔折射率: 99.1246 cm^3
• 极化性: 37.00449 Å^3
• 极化表面积: 99.94 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: 0.5
• LOG S: -2.2
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4