N-phenyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 763730
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N6O/c26-18(25-10-4-5-14(13-25)17-8-9-22-24-17)15-11-20-19(21-12-15)23-16-6-2-1-3-7-16/h1-3,6-9,11-12,14H,4-5,10,13H2,(H,22,24)(H,20,21,23)
• InChIKey: ISJWSQWVMBCQMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9252522
• LogD (pH = 7.4): 1.925413
• Log P: 1.925417
• 摩尔折射率: 100.355 cm^3
• 极化性: 36.991905 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.738935
• 质子受体: 5