N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 848382
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(nc(cc1NCC1(N(C)C)CCOCC1)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2(CCOCC2)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H25N5O/c1-4-13-11-15(21-14(19-13)5-8-18-21)17-12-16(20(2)3)6-9-22-10-7-16/h5,8,11,17H,4,6-7,9-10,12H2,1-3H3
• InChIKey: PCGNULPUFGHFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-ethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4375098
• LogD (pH = 7.4): -1.1613039
• Log P: 0.9505471
• 摩尔折射率: 98.8233 cm^3
• 极化性: 33.349712 Å^3
• 极化表面积: 54.69 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.82
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5