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

• ChemBase编号: 564523
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC1CCCCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-13-15-17(24-10-8-23(2)9-11-24)20-12-21-19(15)26-16(13)18(25)22-14-6-4-3-5-7-14/h12,14H,3-11H2,1-2H3,(H,22,25)
• InChIKey: YQZXTXLVGZWLGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3698527
• LogD (pH = 7.4): 3.007988
• Log P: 3.3622909
• 摩尔折射率: 106.6218 cm^3
• 极化性: 40.135468 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.6
• LOG S: -4.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3