2-methoxy-5-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine

• ChemBase编号: 627314
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(N3CCN(Cc4cnc(nc4)OC)CC3)ncnc2c(cs1)C
• Canonical SMILES: COc1ncc(cn1)CN1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H20N6OS/c1-12-10-25-15-14(12)20-11-21-16(15)23-5-3-22(4-6-23)9-13-7-18-17(24-2)19-8-13/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: LDTFFPVAXAJFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-methoxy-5-[(4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidine
• 别名: 4-{4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl}-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7741615
• LogD (pH = 7.4): 2.6582737
• Log P: 2.6967304
• 摩尔折射率: 99.2099 cm^3
• 极化性: 37.946102 Å^3
• 极化表面积: 67.27 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.51
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4