2-{4-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 659638
• 分子式: C20H22N6O2S
• 平均质量: 410.49268
• 单一同位素质量: 410.15249497
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O2S/c27-19(26-6-2-17-15(12-26)3-11-29-17)16-14-28-18(23-16)13-24-7-9-25(10-8-24)20-21-4-1-5-22-20/h1,3-5,11,14H,2,6-10,12-13H2
• InChIKey: TYVVUHMBBPMDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 5-[(2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6139275
• LogD (pH = 7.4): 1.7816837
• Log P: 1.7843016
• 摩尔折射率: 111.2183 cm^3
• 极化性: 41.1997 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.17
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4