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

• ChemBase编号: 325972
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)N)nc[nH]2
• InChI: InChI=1S/C18H24N6O/c1-2-24-8-5-14-16(22-12-21-14)18(24)6-9-23(10-7-18)17(25)13-3-4-15(19)20-11-13/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20)(H,21,22)
• InChIKey: ZQNUUCCESXZTME-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)pyridin-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)pyridin-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]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2932522
• LogD (pH = 7.4): -0.64314497
• Log P: -0.15047823
• 摩尔折射率: 98.369 cm^3
• 极化性: 36.38206 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.02
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 2