methyl[(3-methyloxetan-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 576856
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(cnn1cc(cn2)CN(CC1(COC1)C)C)c1ccccc1
• Canonical SMILES: CN(CC1(C)COC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-19(13-24-14-19)12-22(2)10-15-8-20-18-17(9-21-23(18)11-15)16-6-4-3-5-7-16/h3-9,11H,10,12-14H2,1-2H3
• InChIKey: IIBLHGJRBVWACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyloxetan-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: methyl[(3-methyloxetan-3-yl)methyl]({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-methyl-1-(3-methyloxetan-3-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1937667
• LogD (pH = 7.4): 1.5802286
• Log P: 2.46406
• 摩尔折射率: 105.6341 cm^3
• 极化性: 37.74489 Å^3
• 极化表面积: 42.66 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: 1.17
• LOG S: -1.54
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5