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

• ChemBase编号: 791414
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)N)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-14(2)12-26-8-5-16-18(24-13-23-16)20(26)6-9-25(10-7-20)19(27)15-3-4-17(21)22-11-15/h3-4,11,13-14H,5-10,12H2,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: FHOKFRRUQOVJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methylpropyl)-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-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyridin-2-amine
• 别名: 5-[(5-isobutyl-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: 12.955417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9701468
• LogD (pH = 7.4): -0.23606175
• Log P: 0.737017
• 摩尔折射率: 107.3646 cm^3
• 极化性: 40.059742 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3