6-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 384468
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2cc(ncn2)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncnc(c1)N
• InChI: InChI=1S/C19H22N6/c1-13-4-6-14(7-5-13)16-10-23-24-19(16)15-3-2-8-25(11-15)18-9-17(20)21-12-22-18/h4-7,9-10,12,15H,2-3,8,11H2,1H3,(H,23,24)(H2,20,21,22)
• InChIKey: KBIUTQZMMJOLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6012237
• LogD (pH = 7.4): 2.921957
• Log P: 3.1373925
• 摩尔折射率: 102.9844 cm^3
• 极化性: 38.335278 Å^3
• 极化表面积: 83.72 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.47
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3