4-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 511883
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(N2CC3(CN(CCC3)CCOC)CC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-15-16(2)20-18(22(3)4)21-17(15)24-10-8-19(14-24)7-6-9-23(13-19)11-12-25-5/h6-14H2,1-5H3
• InChIKey: MZGLTNQQAFPGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-[7-(2-methoxyethyl)-2,7-diazaspiro[4.5]dec-2-yl]-N,N,5,6-tetramethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0322847
• LogD (pH = 7.4): 0.91678417
• Log P: 2.684665
• 摩尔折射率: 105.2968 cm^3
• 极化性: 39.042126 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 2.94
• LOG S: -3.24
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5