4-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 751576
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H22N6/c1-13-11-17(23-19(20)22-13)25-9-7-15(8-10-25)18-16(12-21-24-18)14-5-3-2-4-6-14/h2-6,11-12,15H,7-10H2,1H3,(H,21,24)(H2,20,22,23)
• InChIKey: UPBXWVXNRGEXOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.798113
• 摩尔折射率: 102.266 cm^3
• 极化性: 38.340256 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
• Acid pKa: 14.455858
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9552839
• LogD (pH = 7.4): 2.089975

Provided by Chembridge

• Log P: 3.34
• LOG S: -4.49
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2