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

• ChemBase编号: 369012
• 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)c2c(nc(nc2)N)C)CC1)c1c(C)cccc1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-13-5-3-4-6-16(13)18-12-24-26-19(18)15-7-9-27(10-8-15)20(28)17-11-23-21(22)25-14(17)2/h3-6,11-12,15H,7-10H2,1-2H3,(H,24,26)(H2,22,23,25)
• InChIKey: VBVFMYLEPJGKDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9049495
• LogD (pH = 7.4): 1.9069992
• Log P: 1.9070255
• 摩尔折射率: 111.4369 cm^3
• 极化性: 41.870087 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: 2.06
• LOG S: -3.7
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3