4-[1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 457719
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(ncc(c1)CN1CCC(c2nc(ncc2)N)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N6/c1-16(2)18-3-5-20(6-4-18)28-15-17(13-25-28)14-27-11-8-19(9-12-27)21-7-10-24-22(23)26-21/h3-7,10,13,15-16,19H,8-9,11-12,14H2,1-2H3,(H2,23,24,26)
• InChIKey: XBNKJNIYWHMCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}methyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[1-(4-isopropylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99658996
• LogD (pH = 7.4): 2.7761443
• Log P: 3.5728922
• 摩尔折射率: 114.8516 cm^3
• 极化性: 43.577675 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.19
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5