1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 466355
• 分子式: C16H19N5S2
• 平均质量: 345.48556
• 单一同位素质量: 345.10818763
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H19N5S2/c1-11-17-14-3-8-22-15(14)16(18-11)21-6-4-20(5-7-21)9-13-10-23-12(2)19-13/h3,8,10H,4-7,9H2,1-2H3
• InChIKey: ZFJOHYDXTGKMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4687963
• LogD (pH = 7.4): 3.115991
• Log P: 3.1343877
• 摩尔折射率: 94.8465 cm^3
• 极化性: 36.74568 Å^3
• 极化表面积: 45.15 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: 2.15
• LOG S: -3.4
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3