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

• ChemBase编号: 480048
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2c(N3CCCC3)nccn2)CCC1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCCN(C1)c1nccnc1N1CCCC1
• InChI: InChI=1S/C22H27N7/c1-2-8-23-19(7-1)17-29-15-11-26-20(29)18-6-5-14-28(16-18)22-21(24-9-10-25-22)27-12-3-4-13-27/h1-2,7-11,15,18H,3-6,12-14,16-17H2
• InChIKey: BHLSJFNKLBMTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5762299
• LogD (pH = 7.4): 2.4875386
• Log P: 2.5908542
• 摩尔折射率: 114.6373 cm^3
• 极化性: 42.71846 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: 1.48
• LOG S: -2.0
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5