1-[2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 517983
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c12c(ncnc1NCCN1CC(C(=O)N)CCC1)scc2
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc2c1ccs2
• InChI: InChI=1S/C14H19N5OS/c15-12(20)10-2-1-5-19(8-10)6-4-16-13-11-3-7-21-14(11)18-9-17-13/h3,7,9-10H,1-2,4-6,8H2,(H2,15,20)(H,16,17,18)
• InChIKey: ZKRRGXXYXQLPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({thieno[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{thieno[2,3-d]pyrimidin-4-ylamino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.075232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2689362
• LogD (pH = 7.4): -0.5714385
• Log P: 0.801178
• 摩尔折射率: 84.5915 cm^3
• 极化性: 31.946842 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5