N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 823842
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(nc(nc2NCC2c3c(CCO2)cccc3)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C17H18N4O2/c1-10-19-16(15-17(20-10)23-11(2)21-15)18-9-14-13-6-4-3-5-12(13)7-8-22-14/h3-6,14H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: NULCQPWMQIEYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 15.250728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4815307
• LogD (pH = 7.4): 2.4815383
• Log P: 2.4815383
• 摩尔折射率: 87.5483 cm^3
• 极化性: 32.893402 Å^3
• 极化表面积: 73.07 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: 1.86
• LOG S: -4.19
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3