3-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 405272
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H19N5O2S2/c21-12(19-15-17-5-8-23-15)3-4-16-14(22)11-9-18-13(24-11)10-20-6-1-2-7-20/h5,8-9H,1-4,6-7,10H2,(H,16,22)(H,17,19,21)
• InChIKey: DCFPJSBCPUABLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]formamido}-N-(1,3-thiazol-2-yl)propanamide
• 别名: N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• 极化性: 35.19329 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.760218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3074763
• LogD (pH = 7.4): 0.69745374
• Log P: 0.7514958
• 摩尔折射率: 94.1793 cm^3

Provided by Chembridge

• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.96