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

• ChemBase编号: 825492
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c12c(c(nc(n1)C)NCC1Oc3c(OC1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCC2COc3c(O2)cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C16H16N4O3/c1-9-14-15(18-10(2)19-16(14)23-20-9)17-7-11-8-21-12-5-3-4-6-13(12)22-11/h3-6,11H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: VBWXULINHOMUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.285707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1404202
• LogD (pH = 7.4): 2.1405852
• Log P: 2.1405873
• 摩尔折射率: 84.8844 cm^3
• 极化性: 31.825563 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.06
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 3