1-(carbamoylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 754267
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C16H25N5O2S/c17-14(22)10-20-7-1-3-12(9-20)15(23)18-6-4-13-11-24-16-19-5-2-8-21(13)16/h11-12H,1-10H2,(H2,17,22)(H,18,23)
• InChIKey: AAGAILBSQBGHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.534489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7735963
• LogD (pH = 7.4): -1.8444831
• Log P: -1.3094143
• 摩尔折射率: 96.885 cm^3
• 极化性: 36.69678 Å^3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.3
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 6