N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6-cyclopropylpyrimidin-4-amine

• ChemBase编号: 457502
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(noc1Cc1ccccc1)CNc1cc(C2CC2)ncn1
• Canonical SMILES: c1ccc(cc1)Cc1onc(n1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H17N5O/c1-2-4-12(5-3-1)8-17-21-16(22-23-17)10-18-15-9-14(13-6-7-13)19-11-20-15/h1-5,9,11,13H,6-8,10H2,(H,18,19,20)
• InChIKey: YXSVIRWCVZGUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6-cyclopropylpyrimidin-4-amine
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6-cyclopropylpyrimidin-4-amine
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6-cyclopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.604292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7432885
• LogD (pH = 7.4): 3.0824702
• Log P: 3.0891662
• 摩尔折射率: 89.1223 cm^3
• 极化性: 32.29534 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.62
• LOG S: -3.41
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6