1-[1'-(2,6-dimethylpyrimidine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 654537
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(C)nc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-4-17(27)26-8-5-15-18(22-12-21-15)20(26)6-9-25(10-7-20)19(28)16-11-13(2)23-14(3)24-16/h11-12H,4-10H2,1-3H3,(H,21,22)
• InChIKey: WQOZSRZQUAOLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,6-dimethylpyrimidine-4-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'-(2,6-dimethylpyrimidine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• LOG S: -3.31
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 0.01

JChem

• 摩尔折射率: 105.1697 cm^3
• 极化性: 39.519966 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
• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6569118
• LogD (pH = 7.4): -0.18630484
• Log P: -0.17378807