methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 405475
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(cnn1cc(cn2)CN(Cc1noc2c1CCCC2)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-26(15-20-18-9-5-6-10-21(18)28-25-20)13-16-11-23-22-19(12-24-27(22)14-16)17-7-3-2-4-8-17/h2-4,7-8,11-12,14H,5-6,9-10,13,15H2,1H3
• InChIKey: LZAMAFQTMVZAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9435847
• LogD (pH = 7.4): 3.6079059
• Log P: 3.628433
• 摩尔折射率: 120.4986 cm^3
• 极化性: 42.45103 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.03
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5