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

• ChemBase编号: 607675
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCC=C)C
• Canonical SMILES: C=CCNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C16H21N5OS/c1-4-5-17-15(22)13-11(2)12-14(18-10-19-16(12)23-13)21-8-6-20(3)7-9-21/h4,10H,1,5-9H2,2-3H3,(H,17,22)
• InChIKey: AOSORGFLICVCLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30184647
• LogD (pH = 7.4): 1.9399756
• Log P: 2.2942703
• 摩尔折射率: 94.7703 cm^3
• 极化性: 35.100304 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4