5-chloro-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 522173
• 分子式: C13H15ClN6
• 平均质量: 290.7514
• 单一同位素质量: 290.10467219
• SMILES: c1(N2CCN(Cc3cncnc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1cncnc1
• InChI: InChI=1S/C13H15ClN6/c14-12-7-17-13(18-8-12)20-3-1-19(2-4-20)9-11-5-15-10-16-6-11/h5-8,10H,1-4,9H2
• InChIKey: UBYWJFYDEQBAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 5-chloro-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 5-chloro-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18379036
• LogD (pH = 7.4): 1.0517689
• Log P: 1.0886923
• 摩尔折射率: 79.2287 cm^3
• 极化性: 29.402313 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.53
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3