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

• ChemBase编号: 362078
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)N)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H24N6O2/c21-16-4-3-14(11-22-16)18(27)25-9-6-20(7-10-25)17-15(23-12-24-17)5-8-26(20)19(28)13-1-2-13/h3-4,11-13H,1-2,5-10H2,(H2,21,22)(H,23,24)
• InChIKey: LMQDINKATFADPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-2-amine
• 别名: 5-{[5-(cyclopropylcarbonyl)-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): -1.1400274
• LogD (pH = 7.4): -0.5156329
• Log P: -0.5005956
• 摩尔折射率: 105.2908 cm^3
• 极化性: 39.127777 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: -0.23
• LOG S: -3.09
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2