6-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 674134
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)cc(nc1N)N
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1cc(N)nc(n1)N
• InChI: InChI=1S/C19H23N7/c1-12-3-2-4-14(9-12)15-11-22-25-18(15)13-5-7-26(8-6-13)17-10-16(20)23-19(21)24-17/h2-4,9-11,13H,5-8H2,1H3,(H,22,25)(H4,20,21,23,24)
• InChIKey: DYTDVVQCSAFRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 107.7296 cm^3
• 极化性: 39.4673 Å^3
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.455758
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.472175
• LogD (pH = 7.4): 2.7643092
• Log P: 2.9456959

Provided by Chembridge

• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.24