N,3,6-trimethyl-N-(quinolin-5-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 849525
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C18H17N5O/c1-11-16-17(20-12(2)21-18(16)24-22-11)23(3)10-13-6-4-8-15-14(13)7-5-9-19-15/h4-9H,10H2,1-3H3
• InChIKey: RHYIFUAVNGUMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-(quinolin-5-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3,6-trimethyl-N-(quinolin-5-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3,6-trimethyl-N-(5-quinolinylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3585625
• LogD (pH = 7.4): 3.3764582
• Log P: 3.3766916
• 摩尔折射率: 92.9365 cm^3
• 极化性: 35.945282 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.76
• LOG S: -4.14
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3