4-cyclopropyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 429283
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(CC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H19N5/c1-2-14(11-17-5-1)20-6-8-21(9-7-20)16-10-15(13-3-4-13)18-12-19-16/h1-2,5,10-13H,3-4,6-9H2
• InChIKey: IUOGYSAQNHCFHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-[4-(pyridin-3-yl)piperazin-1-yl]pyrimidine
• 别名: 4-cyclopropyl-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5867562
• LogD (pH = 7.4): 2.172542
• Log P: 2.1839707
• 摩尔折射率: 83.8468 cm^3
• 极化性: 30.86234 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 1.58
• LOG S: -2.95
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3