N-(4-fluorophenyl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine-2-carboxamide

• ChemBase编号: 554406
• 分子式: C18H18FN5OS
• 平均质量: 371.4318232
• 单一同位素质量: 371.12160944
• SMILES: c12c(N3CC(C(=O)Nc4ccc(F)cc4)NCC3)ncnc2c(cs1)C
• Canonical SMILES: O=C(C1NCCN(C1)c1ncnc2c1scc2C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5OS/c1-11-9-26-16-15(11)21-10-22-17(16)24-7-6-20-14(8-24)18(25)23-13-4-2-12(19)3-5-13/h2-5,9-10,14,20H,6-8H2,1H3,(H,23,25)
• InChIKey: QJTLAUSNKCYMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluorophenyl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine-2-carboxamide
• IUPAC传统名: N-(4-fluorophenyl)-4-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperazine-2-carboxamide
• 别名: N-(4-fluorophenyl)-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.518621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5147704
• LogD (pH = 7.4): 3.027966
• Log P: 3.2585485
• 摩尔折射率: 100.5527 cm^3
• 极化性: 38.079033 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 3.2
• LOG S: -4.64
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 3