(2S,4S)-4-amino-N,N-diethyl-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 847725
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c(n(cn2)C)nc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc2c(c1)ncn2C)N)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-22(5-2)17(25)14-7-12(18)9-23(14)16(24)11-6-13-15(19-8-11)21(3)10-20-13/h6,8,10,12,14H,4-5,7,9,18H2,1-3H3/t12-,14-/m0/s1
• InChIKey: UUHXASHRTXBKPP-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8139293
• LogD (pH = 7.4): -2.6114342
• Log P: -0.8738548
• 摩尔折射率: 93.9918 cm^3
• 极化性: 36.289013 Å^3
• 极化表面积: 97.35 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: 1
• Log P: -1.08
• LOG S: -2.1
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 4