N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 431602
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: n1c(noc1CN(c1nc(ccn1)CCC(F)(F)F)C)C1CC1
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C14H16F3N5O/c1-22(8-11-20-12(21-23-11)9-2-3-9)13-18-7-5-10(19-13)4-6-14(15,16)17/h5,7,9H,2-4,6,8H2,1H3
• InChIKey: GVBCFVNKOBOBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1259432
• LogD (pH = 7.4): 3.1348822
• Log P: 3.1349974
• 摩尔折射率: 78.2789 cm^3
• 极化性: 27.717873 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.1
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6