2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine

• ChemBase编号: 782596
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c1(nc(c2cnccc2)ccn1)N1CCN(Cc2cnc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H19ClN6/c20-18-4-3-15(12-23-18)14-25-8-10-26(11-9-25)19-22-7-5-17(24-19)16-2-1-6-21-13-16/h1-7,12-13H,8-11,14H2
• InChIKey: JWDXDYAJFGLBHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-4-(pyridin-3-yl)pyrimidine
• 别名: 2-{4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}-4-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9819098
• LogD (pH = 7.4): 2.7996607
• Log P: 2.8301108
• 摩尔折射率: 104.0761 cm^3
• 极化性: 40.358376 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.53
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4