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

• ChemBase编号: 782708
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c12c(ccn1C)c(c1cc(sc1)CN1CCNCC1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1csc(c1)CN1CCNCC1
• InChI: InChI=1S/C17H20N4S/c1-20-7-3-16-15(2-4-19-17(16)20)13-10-14(22-12-13)11-21-8-5-18-6-9-21/h2-4,7,10,12,18H,5-6,8-9,11H2,1H3
• InChIKey: GOSHZQVYBRBCPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8703812
• LogD (pH = 7.4): 0.49678245
• Log P: 2.4110487
• 摩尔折射率: 91.1611 cm^3
• 极化性: 36.91314 Å^3
• 极化表面积: 33.09 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.95
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3