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

• ChemBase编号: 850242
• 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)c1c(nc(nc1)C)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-4-8-26-9-5-17-18(23-13-22-17)20(26)6-10-25(11-7-20)19(27)16-12-21-15(3)24-14(16)2/h12-13H,4-11H2,1-3H3,(H,22,23)
• InChIKey: AVSLYPCJHMNYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,4-dimethylpyrimidine-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,4-dimethylpyrimidine-5-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2,4-dimethylpyrimidin-5-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: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9788072
• LogD (pH = 7.4): -0.3585487
• Log P: 0.32004505
• 摩尔折射率: 105.9162 cm^3
• 极化性: 39.723713 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: 0.4
• LOG S: -2.23
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3