3-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 519925
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c12n(cnc2cc(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)cn1)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cnc2c(c1)ncn2C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)18-11-4-5-12(11)19-15(21)10-6-13-14(16-7-10)20(3)8-17-13/h6-9,11-12,18H,4-5H2,1-3H3,(H,19,21)/t11-,12+/m1/s1
• InChIKey: FULYFSHIWTXYGD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.531571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.555625
• LogD (pH = 7.4): -1.6146967
• Log P: 0.6415972
• 摩尔折射率: 80.4092 cm^3
• 极化性: 31.378098 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.65
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4