N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 772170
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nc(cc1NCC1c3c(CCO1)cccc3)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2OCCc3c2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O/c1-2-14-11-18(22-17(21-14)7-9-20-22)19-12-16-15-6-4-3-5-13(15)8-10-23-16/h3-7,9,11,16,19H,2,8,10,12H2,1H3
• InChIKey: DDPMTEFBIBQERA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.824053
• LogD (pH = 7.4): 2.8241003
• Log P: 2.824101
• 摩尔折射率: 101.075 cm^3
• 极化性: 33.9643 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.28
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4