2,5-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 461653
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc2NCCN2CC(c3ccccc3)CCC2)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCN2CCCC(C2)c2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C20H25N5O/c1-14-22-19(18-20(23-14)26-15(2)24-18)21-10-12-25-11-6-9-17(13-25)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,21,22,23)
• InChIKey: MTERXQFZHLXFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 16.143642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10913131
• LogD (pH = 7.4): 1.5717951
• Log P: 3.1163938
• 摩尔折射率: 103.6401 cm^3
• 极化性: 39.253292 Å^3
• 极化表面积: 67.08 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: 1
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5