(2S)-2-amino-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one

• ChemBase编号: 386276
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)[C@@H](N)CCCC)C2
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)N
• InChI: InChI=1S/C19H26N4O2/c1-3-4-5-15(20)19(24)23-11-10-16-17(12-23)22-18(21-16)13-6-8-14(25-2)9-7-13/h6-9,15H,3-5,10-12,20H2,1-2H3,(H,21,22)/t15-/m0/s1
• InChIKey: YQORRUIVIJRJPZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• IUPAC传统名: (2S)-2-amino-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• 别名: ((1S)-1-{[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}pentyl)amine

理论计算性质

JChem

• Acid pKa: 11.804775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1816481
• LogD (pH = 7.4): 0.6878649
• Log P: 1.7591201
• 摩尔折射率: 107.7464 cm^3
• 极化性: 38.497646 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6