5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 836770
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)NC)nc[nH]2
• InChI: InChI=1S/C18H26N6OS/c1-4-24-8-5-13-15(21-11-20-13)18(24)6-9-23(10-7-18)16(25)14-12(2)22-17(19-3)26-14/h11H,4-10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: KRFLQYXLUFLHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine
• 别名: 5-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): -1.5492543
• LogD (pH = 7.4): -0.07806514
• Log P: 0.38129312
• 摩尔折射率: 104.7631 cm^3
• 极化性: 38.696278 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.954851
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -0.04
• LOG S: -3.2
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2