1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}piperazine

• ChemBase编号: 824342
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12c(N3CCN(Cc4ncc5c(c4)cc[nH]5)CC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCN(CC1)Cc1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H20N6S/c1-13-11-26-18-17(13)22-12-23-19(18)25-6-4-24(5-7-25)10-15-8-14-2-3-20-16(14)9-21-15/h2-3,8-9,11-12,20H,4-7,10H2,1H3
• InChIKey: GLLVSKAJKHZFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}piperazine
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-4-{1H-pyrrolo[2,3-c]pyridin-5-ylmethyl}piperazine
• 别名: 7-methyl-4-[4-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -4.14
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.55

JChem

• 摩尔折射率: 104.5438 cm^3
• 极化性: 41.543083 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.525063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8932334
• LogD (pH = 7.4): 2.9921424
• Log P: 3.0616875