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

• ChemBase编号: 562023
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(C)nc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-4-8-26-9-5-16-18(22-13-21-16)20(26)6-10-25(11-7-20)19(27)17-12-14(2)23-15(3)24-17/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: RXKHLFPLXKDUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5660623
• LogD (pH = 7.4): 0.049574856
• Log P: 0.70715815
• 摩尔折射率: 105.5442 cm^3
• 极化性: 39.72728 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3