1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine

• ChemBase编号: 333415
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: c12c(sc(c2C)C)ncnc1N1CCN(c2nn3c(ncc3)cc2)CC1
• Canonical SMILES: Cc1c(C)sc2c1c(ncn2)N1CCN(CC1)c1ccc2n(n1)ccn2
• InChI: InChI=1S/C18H19N7S/c1-12-13(2)26-18-16(12)17(20-11-21-18)24-9-7-23(8-10-24)15-4-3-14-19-5-6-25(14)22-15/h3-6,11H,7-10H2,1-2H3
• InChIKey: LMSKLVKYJOUOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-{imidazo[1,2-b]pyridazin-6-yl}piperazine
• 别名: 4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1211424
• LogD (pH = 7.4): 4.166819
• Log P: 4.16743
• 摩尔折射率: 115.4323 cm^3
• 极化性: 38.14976 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.55
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 2