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

• ChemBase编号: 432977
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCCCOCC)C
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C18H27N5O2S/c1-4-25-11-5-6-19-17(24)15-13(2)14-16(20-12-21-18(14)26-15)23-9-7-22(3)8-10-23/h12H,4-11H2,1-3H3,(H,19,24)
• InChIKey: JTNOPNYCFXEZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.059701525
• LogD (pH = 7.4): 1.5784663
• Log P: 1.9328126
• 摩尔折射率: 106.2651 cm^3
• 极化性: 39.730984 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.0
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5