N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 662897
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CC(c3n(Cc4cnccc4)ccn3)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H27N7/c1-16-12-24-21(25-19(16)26(2)3)28-10-5-7-18(15-28)20-23-9-11-27(20)14-17-6-4-8-22-13-17/h4,6,8-9,11-13,18H,5,7,10,14-15H2,1-3H3
• InChIKey: IYQTTZRANKYWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0551335
• LogD (pH = 7.4): 3.0210006
• Log P: 3.213169
• 摩尔折射率: 113.2703 cm^3
• 极化性: 41.525604 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.15
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5