2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 746112
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12nc(oc1ncnc2NCC1Cc2c(OC1)cc(cc2)OC)CC
• Canonical SMILES: CCc1oc2c(n1)c(NCC1COc3c(C1)ccc(c3)OC)ncn2
• InChI: InChI=1S/C18H20N4O3/c1-3-15-22-16-17(20-10-21-18(16)25-15)19-8-11-6-12-4-5-13(23-2)7-14(12)24-9-11/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: GQIGDSKMQBAATI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.29373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2851737
• LogD (pH = 7.4): 2.2854385
• Log P: 2.2854419
• 摩尔折射率: 93.8501 cm^3
• 极化性: 35.49421 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5