3,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 400037
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(c(nc(n1)C)NCCN1CC(c3ccccc3)CCC1)c(no2)C
• Canonical SMILES: Cc1nc(NCCN2CCCC(C2)c2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C20H25N5O/c1-14-18-19(22-15(2)23-20(18)26-24-14)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: UKGDALNVNTYMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.224152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01846441
• LogD (pH = 7.4): 1.6743493
• Log P: 3.1850715
• 摩尔折射率: 104.8955 cm^3
• 极化性: 39.25564 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: 3.05
• LOG S: -4.06
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5