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

• ChemBase编号: 767490
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2ncncc2CCC)CCC1
• Canonical SMILES: CCCc1cncnc1N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H26N6/c1-2-5-18-13-23-16-25-20(18)26-10-4-7-19(15-26)21-24-9-11-27(21)14-17-6-3-8-22-12-17/h3,6,8-9,11-13,16,19H,2,4-5,7,10,14-15H2,1H3
• InChIKey: GKOUILOGFDHPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-propyl-4-{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): 2.0923607
• LogD (pH = 7.4): 3.20663
• Log P: 3.3154767
• 摩尔折射率: 108.0977 cm^3
• 极化性: 40.38656 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.24
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6