6-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 339929
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C17H19N5O2S/c1-2-20-8-5-18-14(20)12-3-6-21(7-4-12)15(23)13-11-19-17-22(16(13)24)9-10-25-17/h5,8-12H,2-4,6-7H2,1H3
• InChIKey: LFTOLHNOPAFMNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2871408
• LogD (pH = 7.4): 0.9388464
• Log P: 0.9696473
• 摩尔折射率: 96.3422 cm^3
• 极化性: 36.44657 Å^3
• 极化表面积: 70.8 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: 0
• Log P: -1.45
• LOG S: -1.88
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3