1-(1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 705515
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cnc(nc1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O/c1-4-18(28)27-8-5-17-19(25-14-24-17)21(27)6-9-26(10-7-21)13-16-11-22-20(15(2)3)23-12-16/h11-12,14-15H,4-10,13H2,1-3H3,(H,24,25)
• InChIKey: KPOJIYICYFINHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-{1'-[(2-isopropylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(2-isopropylpyrimidin-5-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.074542
• LogD (pH = 7.4): 0.7789313
• Log P: 1.1071368
• 摩尔折射率: 109.8225 cm^3
• 极化性: 41.92312 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4