N,2,5-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 318664
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc1N(Cc1c(CN3CCCC3)cccc1)C)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(Cc2ccccc2CN2CCCC2)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C20H25N5O/c1-14-21-19(18-20(22-14)26-15(2)23-18)24(3)12-16-8-4-5-9-17(16)13-25-10-6-7-11-25/h4-5,8-9H,6-7,10-13H2,1-3H3
• InChIKey: DDSCPZJNJLFORJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.102701664
• LogD (pH = 7.4): 1.6821139
• Log P: 3.4608524
• 摩尔折射率: 103.8435 cm^3
• 极化性: 39.323853 Å^3
• 极化表面积: 58.29 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: 3.29
• LOG S: -3.56
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5