1-(1'-{[2-(dimethylamino)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: 607196
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O/c1-4-17(28)27-8-5-16-18(24-14-23-16)20(27)6-9-26(10-7-20)13-15-11-21-19(22-12-15)25(2)3/h11-12,14H,4-10,13H2,1-3H3,(H,23,24)
• InChIKey: YAOFVJJVYKRXBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[2-(dimethylamino)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-(dimethylamino)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: N,N-dimethyl-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8033851
• LogD (pH = 7.4): 0.033865977
• Log P: 0.3790087
• 摩尔折射率: 110.3713 cm^3
• 极化性: 41.305355 Å^3
• 极化表面积: 81.25 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: 0.39
• LOG S: -2.33
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4