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

• ChemBase编号: 694358
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20N6/c1-4-15(12-19-6-1)13-23-11-9-20-17(23)16-5-2-10-24(14-16)18-21-7-3-8-22-18/h1,3-4,6-9,11-12,16H,2,5,10,13-14H2
• InChIKey: XKJBZJBWYAFJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90948534
• LogD (pH = 7.4): 1.89052
• Log P: 1.9972464
• 摩尔折射率: 93.487 cm^3
• 极化性: 34.94253 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: 1.55
• LOG S: -1.56
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4