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

• ChemBase编号: 655556
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@@H](Nc2nc(c3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-9-17(25-27-12)18(26)22-14-4-5-15(10-14)23-19-21-8-6-16(24-19)13-3-2-7-20-11-13/h2-3,6-9,11,14-15H,4-5,10H2,1H3,(H,22,26)(H,21,23,24)/t14-,15-/m0/s1
• InChIKey: IOFTWSBASHVOSP-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.549257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.401522
• LogD (pH = 7.4): 1.4276432
• Log P: 1.4279885
• 摩尔折射率: 101.5 cm^3
• 极化性: 38.403545 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: 0.33
• LOG S: -3.45
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5