N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 391574
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n12c(nc(cc1N(Cc1onc(c1)C)C)C)cc(n2)C
• Canonical SMILES: Cc1noc(c1)CN(c1cc(C)nc2n1nc(c2)C)C
• InChI: InChI=1S/C14H17N5O/c1-9-7-14(19-13(15-9)6-10(2)16-19)18(4)8-12-5-11(3)17-20-12/h5-7H,8H2,1-4H3
• InChIKey: XMJNFGRQHMRYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[(3-methyl-5-isoxazolyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2530546
• LogD (pH = 7.4): 1.2534329
• Log P: 1.2534376
• 摩尔折射率: 87.1621 cm^3
• 极化性: 28.086643 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.94
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3