(1S,3R)-3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine

• ChemBase编号: 747534
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nc2c([nH]1)CCN(C(=O)[C@H]1C[C@@H](N)CCC1)C2)c1c(cc(cc1)F)F
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N4O/c20-12-4-5-14(15(21)9-12)18-23-16-6-7-25(10-17(16)24-18)19(26)11-2-1-3-13(22)8-11/h4-5,9,11,13H,1-3,6-8,10,22H2,(H,23,24)/t11-,13+/m1/s1
• InChIKey: IDJFRFLSBUVFPA-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]cyclohexan-1-amine
• 别名: ((1S*,3R*)-3-{[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}cyclohexyl)amine

理论计算性质

JChem

• 摩尔折射率: 104.6656 cm^3
• 极化性: 36.450787 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.310046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3771201
• LogD (pH = 7.4): -0.8566448
• Log P: 1.5390611

Provided by Chembridge

• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.13