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

• ChemBase编号: 528360
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ncc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1ccnc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C19H28N6/c1-14(2)12-25-9-5-16-18(22-13-21-16)19(25)6-10-24(11-7-19)17-4-8-20-15(3)23-17/h4,8,13-14H,5-7,9-12H2,1-3H3,(H,21,22)
• InChIKey: RPADAKVJYIQHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(2-methylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(2-methylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(2-methylpyrimidin-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): -1.3306926
• LogD (pH = 7.4): 1.0430859
• Log P: 2.0801508
• 摩尔折射率: 101.6666 cm^3
• 极化性: 38.0911 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 1.81
• LOG S: -2.22
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3