N-methyl-4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 574254
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c12nc(cc(c3cc(sc3)CN3CCNCC3)c1cc[nH]2)NC
• Canonical SMILES: CNc1cc(c2csc(c2)CN2CCNCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H21N5S/c1-18-16-9-15(14-2-3-20-17(14)21-16)12-8-13(23-11-12)10-22-6-4-19-5-7-22/h2-3,8-9,11,19H,4-7,10H2,1H3,(H2,18,20,21)
• InChIKey: GZXNYNXEWPZGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-methyl-4-[5-(piperazin-1-ylmethyl)thiophen-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-methyl-4-[5-(piperazin-1-ylmethyl)-3-thienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.037153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5012033
• LogD (pH = 7.4): 0.32695588
• Log P: 2.2546082
• 摩尔折射率: 96.7717 cm^3
• 极化性: 38.112274 Å^3
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -2.31
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 4