5-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 432696
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ccncc4)ccn3)CC2)c(onc1)C
• Canonical SMILES: O=C(c1cnoc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(11-22-27-12)18(26)23-14-2-3-15(10-14)24-19-21-9-6-17(25-19)13-4-7-20-8-5-13/h4-9,11,14-15H,2-3,10H2,1H3,(H,23,26)(H,21,24,25)/t14-,15-/m0/s1
• InChIKey: PARXUPKBRHBPRV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.355703
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0196401
• LogD (pH = 7.4): 1.0418481
• Log P: 1.0421382
• 摩尔折射率: 101.872 cm^3
• 极化性: 38.397884 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.25
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5