2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 417043
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1(c(ncc1)C1CCN(c2ncccn2)CC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H20N6/c1-3-15(13-19-6-1)14-24-12-9-20-17(24)16-4-10-23(11-5-16)18-21-7-2-8-22-18/h1-3,6-9,12-13,16H,4-5,10-11,14H2
• InChIKey: CSCMKCAWHIZYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7250591
• LogD (pH = 7.4): 1.7105228
• Log P: 1.841339
• 摩尔折射率: 93.641 cm^3
• 极化性: 34.94294 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.52
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4