N-(furan-2-ylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 545126
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCc1occc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H21N5O2S/c1-12-14-16(23-7-5-22(2)6-8-23)20-11-21-18(14)26-15(12)17(24)19-10-13-4-3-9-25-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,24)
• InChIKey: ZJNNXASOCKFGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-furylmethyl)-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.355367
• LogD (pH = 7.4): 1.9934746
• Log P: 2.3477402
• 摩尔折射率: 102.6111 cm^3
• 极化性: 38.138783 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.75
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4