N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 656589
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c2c(onc2C)ncn1)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)Nc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H17N5O2S/c1-10-13-14(17-9-18-15(13)23-20-10)19-11-4-2-6-21(8-11)16(22)12-5-3-7-24-12/h3,5,7,9,11H,2,4,6,8H2,1H3,(H,17,18,19)
• InChIKey: KLTGZKJRWQKNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: 3-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.21499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4727963
• LogD (pH = 7.4): 1.4773277
• Log P: 1.4773859
• 摩尔折射率: 92.6053 cm^3
• 极化性: 33.934174 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.29
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3