1-{2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 736127
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(N(Cc2cc(no2)c2cnccc2)C)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O2/c1-23(12-15-9-16(22-26-15)13-3-2-6-19-10-13)18-20-7-4-17(21-18)24-8-5-14(25)11-24/h2-4,6-7,9-10,14,25H,5,8,11-12H2,1H3
• InChIKey: KAHOUJPVYYGUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-[2-(methyl{[3-(3-pyridinyl)-5-isoxazolyl]methyl}amino)-4-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.47198546
• LogD (pH = 7.4): 1.5142176
• Log P: 1.6215894
• 摩尔折射率: 99.2373 cm^3
• 极化性: 37.3908 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 0.28
• LOG S: -3.32
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5