1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 484658
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C18H21N5OS/c1-13-3-4-17-20-16(11-23(17)9-13)18(24)22-7-5-21(6-8-22)10-15-12-25-14(2)19-15/h3-4,9,11-12H,5-8,10H2,1-2H3
• InChIKey: RNWFSRUCPWIDMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 6-methyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2160848
• LogD (pH = 7.4): 1.3890488
• Log P: 1.3917357
• 摩尔折射率: 99.267 cm^3
• 极化性: 37.040863 Å^3
• 极化表面积: 53.74 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: 0.78
• LOG S: -2.46
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3