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

• ChemBase编号: 527014
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H21N3O2S2/c21-16(15-5-4-14(24-15)13-3-1-10-22-13)18-8-6-12-11-23-17-19-7-2-9-20(12)17/h4-5,11,13H,1-3,6-10H2,(H,18,21)
• InChIKey: MULOANKSJUFJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)thiophene-2-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.2504766
• LogD (pH = 7.4): 1.501637
• Log P: 1.6178483
• 摩尔折射率: 99.5287 cm^3
• 极化性: 37.180862 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.884393
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1