2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 665037
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(c2c(n1)cc(C(=O)O)cn2)CC)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCn1c(nc2c1ncc(c2)C(=O)O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-2-21-14-13(5-10(6-18-14)15(22)23)19-16(21)20-7-11(9-3-4-9)12(17)8-20/h5-6,9,11-12H,2-4,7-8,17H2,1H3,(H,22,23)/t11-,12+/m1/s1
• InChIKey: KPTVIFMJNGMYFR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-ethylimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8071828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9317909
• LogD (pH = 7.4): -0.9259761
• Log P: -0.9252613
• 摩尔折射率: 85.8478 cm^3
• 极化性: 33.13277 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4