4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine-2-carbonyl)morpholine

• ChemBase编号: 471985
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(C(=O)N2C(C(=O)N3CCOCC3)CNCC2)n2c(nc1C)scc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c(C)nc2n1ccs2)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3S/c1-11-13(21-6-9-25-16(21)18-11)15(23)20-3-2-17-10-12(20)14(22)19-4-7-24-8-5-19/h6,9,12,17H,2-5,7-8,10H2,1H3
• InChIKey: NGIABGUVAVGLKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperazine-2-carbonyl)morpholine
• 别名: 6-methyl-5-{[2-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 16.794445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8537278
• LogD (pH = 7.4): -1.4476942
• Log P: -1.2814653
• 摩尔折射率: 104.1286 cm^3
• 极化性: 35.24969 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2