1-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 592485
• 分子式: C20H27ClN6O3
• 平均质量: 434.91978
• 单一同位素质量: 434.18331643
• SMILES: c1(nc2n(c1CNCCN1C(=O)NCC1)cc(cc2)Cl)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCN1CCNC1=O)cc(cc2)Cl
• InChI: InChI=1S/C20H27ClN6O3/c1-13-10-26(11-14(2)30-13)19(28)18-16(27-12-15(21)3-4-17(27)24-18)9-22-5-7-25-8-6-23-20(25)29/h3-4,12-14,22H,5-11H2,1-2H3,(H,23,29)/t13-,14+
• InChIKey: PESZVCIFOQEVNA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amino]ethyl}imidazolidin-2-one
• 别名: 1-(2-{[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]amino}ethyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.124781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2448037
• LogD (pH = 7.4): -0.5188494
• Log P: 0.10458085
• 摩尔折射率: 114.1733 cm^3
• 极化性: 43.29925 Å^3
• 极化表面积: 91.21 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -4.6
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 6