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

• ChemBase编号: 536057
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12n(ncc1CN(Cc1noc3c1CCCC3)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H23N5O/c1-12-8-13(2)23-18(20-12)14(9-19-23)10-22(3)11-16-15-6-4-5-7-17(15)24-21-16/h8-9H,4-7,10-11H2,1-3H3
• InChIKey: XMKPSHOXVLHHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-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): 1.559411
• LogD (pH = 7.4): 2.2873514
• Log P: 2.3121393
• 摩尔折射率: 105.1036 cm^3
• 极化性: 35.020187 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.62
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4