2-(dimethyl-1,2-oxazol-4-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide

• ChemBase编号: 445012
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c(onc1C)C)CC(=O)N[C@@H]1C[C@@H](Nc2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: O=C(Cc1c(C)noc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-13-17(14(2)29-27-13)12-20(28)24-15-6-7-16(11-15)25-21-23-10-8-19(26-21)18-5-3-4-9-22-18/h3-5,8-10,15-16H,6-7,11-12H2,1-2H3,(H,24,28)(H,23,25,26)/t15-,16-/m0/s1
• InChIKey: HMJSYKDRYJGWHU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.552786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5372226
• LogD (pH = 7.4): 1.539495
• Log P: 1.5395241
• 摩尔折射率: 110.1429 cm^3
• 极化性: 42.209606 Å^3
• 极化表面积: 105.83 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: 0.42
• LOG S: -2.42
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6