2-(4-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-3-methylpyrazine

• ChemBase编号: 643650
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(c(cc1C)CN1CCN(c2nccnc2C)CC1)C)Cc1cnccc1
• Canonical SMILES: Cc1cc(c(n1Cc1cccnc1)C)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C22H28N6/c1-17-13-21(19(3)28(17)15-20-5-4-6-23-14-20)16-26-9-11-27(12-10-26)22-18(2)24-7-8-25-22/h4-8,13-14H,9-12,15-16H2,1-3H3
• InChIKey: YDRVPYDSJLTBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• IUPAC传统名: 2-(4-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• 别名: 2-(4-{[2,5-dimethyl-1-(pyridin-3-ylmethyl)-1H-pyrrol-3-yl]methyl}piperazin-1-yl)-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18408342
• LogD (pH = 7.4): 1.6741347
• Log P: 2.1528487
• 摩尔折射率: 114.1511 cm^3
• 极化性: 42.732433 Å^3
• 极化表面积: 50.08 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: 2.2
• LOG S: -1.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5