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

• ChemBase编号: 588449
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C20H22N6O2/c27-19(18-13-16(24-25-18)14-28-17-5-2-1-3-6-17)26-11-7-15(8-12-26)23-20-21-9-4-10-22-20/h1-6,9-10,13,15H,7-8,11-12,14H2,(H,24,25)(H,21,22,23)
• InChIKey: MWTOURCFAFSDGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4827565
• LogD (pH = 7.4): 1.4850947
• Log P: 1.4860117
• 摩尔折射率: 107.5236 cm^3
• 极化性: 39.530968 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6