N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 755595
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(c(nc(n1)C)NCC1c3c(CCO1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCC2OCCc3c2cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N4O2/c1-10-15-16(19-11(2)20-17(15)23-21-10)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: UNDSECYSZVJTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.205458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5500498
• LogD (pH = 7.4): 2.550214
• Log P: 2.5502162
• 摩尔折射率: 88.8037 cm^3
• 极化性: 32.895702 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: 2.13
• LOG S: -4.19
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3