5-(2-methylpropyl)-1'-[2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 603921
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ncc1)SC)CC2
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C19H28N6S/c1-14(2)12-25-9-5-15-17(22-13-21-15)19(25)6-10-24(11-7-19)16-4-8-20-18(23-16)26-3/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,21,22)
• InChIKey: NOAJUAXRUADGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[2-(methylsulfanyl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-[2-(methylsulfanyl)pyrimidin-4-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[2-(methylthio)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.149921
• LogD (pH = 7.4): 1.9809198
• Log P: 2.9771595
• 摩尔折射率: 109.7471 cm^3
• 极化性: 41.244297 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.36
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4