4-[1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 476734
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H21N7O/c20-17-15(13-4-2-1-3-5-13)16(24-25-17)18(27)26-10-7-12(8-11-26)14-6-9-22-19(21)23-14/h1-6,9,12H,7-8,10-11H2,(H3,20,24,25)(H2,21,22,23)
• InChIKey: ANWOZSTVQSGOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-{1-[(5-amino-4-phenyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.266583
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1933095
• LogD (pH = 7.4): 1.1962417
• Log P: 1.196285
• 摩尔折射率: 105.0335 cm^3
• 极化性: 39.483482 Å^3
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.97
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 3