1-methyl-4-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]piperazine

• ChemBase编号: 646413
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12c(ccn1C)c(c1ncc(CN3CCN(CC3)C)cc1)ccn2
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C19H23N5/c1-22-9-11-24(12-10-22)14-15-3-4-18(21-13-15)16-5-7-20-19-17(16)6-8-23(19)2/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: LJJZVTWYLOBDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridin-3-yl)methyl]piperazine
• 别名: 1-methyl-4-{5-[(4-methyl-1-piperazinyl)methyl]-2-pyridinyl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61837256
• LogD (pH = 7.4): 1.1600236
• Log P: 2.0493932
• 摩尔折射率: 97.037 cm^3
• 极化性: 39.25083 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.77
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3