1-[1'-(4-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 832722
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(ncnc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cncnc1C)nc[nH]2
• InChI: InChI=1S/C19H24N6O2/c1-3-16(26)25-7-4-15-17(23-12-22-15)19(25)5-8-24(9-6-19)18(27)14-10-20-11-21-13(14)2/h10-12H,3-9H2,1-2H3,(H,22,23)
• InChIKey: NBWACNKTMIFORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(4-methylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(4-methylpyrimidin-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3744326
• LogD (pH = 7.4): -0.93195
• Log P: -0.91985536
• 摩尔折射率: 100.9173 cm^3
• 极化性: 37.757145 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.45
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2