5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 754182
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: n1c(c(cnc1N(Cc1cc(no1)c1ccncc1)C)F)N1CCCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCCC1)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H19FN6O/c1-24(12-14-10-16(23-26-14)13-4-6-20-7-5-13)18-21-11-15(19)17(22-18)25-8-2-3-9-25/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: GQWSEHGXXZHIIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-4-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-4-(1-pyrrolidinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7915351
• LogD (pH = 7.4): 2.9102454
• Log P: 2.911989
• 摩尔折射率: 98.1358 cm^3
• 极化性: 36.442295 Å^3
• 极化表面积: 71.18 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.11
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5