4-(piperidin-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

• ChemBase编号: 385974
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(cc(c2cc(c3n[nH]cc3)ccc2)ncn1)N1CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ncnc(c1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C18H19N5/c1-2-9-23(10-3-1)18-12-17(19-13-20-18)15-6-4-5-14(11-15)16-7-8-21-22-16/h4-8,11-13H,1-3,9-10H2,(H,21,22)
• InChIKey: MQUSNRHTZHFESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• IUPAC传统名: 4-(piperidin-1-yl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine
• 别名: 4-(1-piperidinyl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.804288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9078734
• LogD (pH = 7.4): 3.9720542
• Log P: 3.9729383
• 摩尔折射率: 92.8222 cm^3
• 极化性: 36.937862 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 4.08
• LOG S: -4.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3