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

• ChemBase编号: 557238
• 分子式: C17H22ClN5O
• 平均质量: 347.84248
• 单一同位素质量: 347.15128803
• SMILES: c1(ncc(cc1Cl)C)N1CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1ncc(cc1Cl)C
• InChI: InChI=1S/C17H22ClN5O/c1-13-7-15(18)17(21-8-13)23-5-3-22(4-6-23)11-14-9-19-16(12-24-2)20-10-14/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: BXWYQOXEHITEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9776279
• LogD (pH = 7.4): 2.52356
• Log P: 2.5373428
• 摩尔折射率: 96.894 cm^3
• 极化性: 36.412727 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: 1.62
• LOG S: -2.11
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 5