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

• ChemBase编号: 479491
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(ncc1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)N)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H26N6O2/c22-17-12-15(4-8-23-17)19(28)26-10-6-21(7-11-26)18-16(24-13-25-18)5-9-27(21)20(29)14-2-1-3-14/h4,8,12-14H,1-3,5-7,9-11H2,(H2,22,23)(H,24,25)
• InChIKey: HFXCBRLXQJOXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-amine
• IUPAC传统名: 4-({5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-amine
• 别名: 4-{[5-(cyclobutylcarbonyl)-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: 12.349971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6321729
• LogD (pH = 7.4): -0.06990312
• Log P: -0.056026958
• 摩尔折射率: 109.8918 cm^3
• 极化性: 40.962624 Å^3
• 极化表面积: 108.21 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: 0.02
• LOG S: -3.4
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2