2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 373164
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(cs1)C(=O)N)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1scc(n1)C(=O)N)nc[nH]2)C
• InChI: InChI=1S/C18H26N6OS/c1-12(2)9-24-6-3-13-15(21-11-20-13)18(24)4-7-23(8-5-18)17-22-14(10-26-17)16(19)25/h10-12H,3-9H2,1-2H3,(H2,19,25)(H,20,21)
• InChIKey: UQEWNGMWZIEZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5746527
• LogD (pH = 7.4): 0.95715135
• Log P: 1.5787426
• 摩尔折射率: 103.4525 cm^3
• 极化性: 38.77323 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.27
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4