N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 643737
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1CN(CCC1)CCOC)C)C
• Canonical SMILES: COCCN1CCCC(C1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C19H31N5O/c1-14-11-18(24-19(20-14)15(2)16(3)21-24)22(4)12-17-7-6-8-23(13-17)9-10-25-5/h11,17H,6-10,12-13H2,1-5H3
• InChIKey: WZLYUKQTVKBCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-N,2,3,5-tetramethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.071573
• LogD (pH = 7.4): 0.5407935
• Log P: 2.1084573
• 摩尔折射率: 112.8935 cm^3
• 极化性: 38.71183 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.08
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 6