5-chloro-2-{4-[(6-phenoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 730441
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(N2CCN(Cc3cnc(Oc4ccccc4)cc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H20ClN5O/c21-17-13-23-20(24-14-17)26-10-8-25(9-11-26)15-16-6-7-19(22-12-16)27-18-4-2-1-3-5-18/h1-7,12-14H,8-11,15H2
• InChIKey: VQASZBWMIWLMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[(6-phenoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 5-chloro-2-{4-[(6-phenoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-chloro-2-{4-[(6-phenoxypyridin-3-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8177521
• LogD (pH = 7.4): 3.8337836
• Log P: 3.889275
• 摩尔折射率: 106.9618 cm^3
• 极化性: 40.594475 Å^3
• 极化表面积: 54.38 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.49
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5