[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 657820
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(ncc(cn1)CN(Cc1noc(c1)C1CC1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1noc(c1)C1CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-22(13-16-9-17(24-21-16)15-5-6-15)12-14-10-19-18(20-11-14)23-7-3-2-4-8-23/h9-11,15H,2-8,12-13H2,1H3
• InChIKey: QOTWGNFMXNLIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7905484
• LogD (pH = 7.4): 2.4045513
• Log P: 2.4221492
• 摩尔折射率: 95.6571 cm^3
• 极化性: 35.49976 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.82
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6