4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 857423
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: c12nc[nH]c2CCNC1CC1=C(CCCC1(C)C)C
• Canonical SMILES: CC1=C(CC2NCCc3c2nc[nH]3)C(CCC1)(C)C
• InChI: InChI=1S/C16H25N3/c1-11-5-4-7-16(2,3)12(11)9-14-15-13(6-8-17-14)18-10-19-15/h10,14,17H,4-9H2,1-3H3,(H,18,19)
• InChIKey: QAXWIIAKIHFMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-[(2,6,6-trimethylcyclohex-1-en-1-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.001406
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.091310754
• LogD (pH = 7.4): 1.4468619
• Log P: 2.3434873
• 摩尔折射率: 79.3601 cm^3
• 极化性: 30.845478 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.02
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2