4-methyl-6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 494109
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2nc(nc(c2)C)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H24N6O/c1-13-4-3-5-16(10-13)17-12-23-26-19(17)15-6-8-27(9-7-15)20(28)18-11-14(2)24-21(22)25-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,23,26)(H2,22,24,25)
• InChIKey: KQFPUHHPOHGRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: 4-methyl-6-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.2842655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2917962
• LogD (pH = 7.4): 2.2928622
• Log P: 2.2928758
• 摩尔折射率: 111.0649 cm^3
• 极化性: 41.874424 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3