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

• ChemBase编号: 704102
• 分子式: C13H14F3N5
• 平均质量: 297.2789696
• 单一同位素质量: 297.12013013
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H14F3N5/c1-9-6-19-11(7-18-9)8-20-12-17-5-3-10(21-12)2-4-13(14,15)16/h3,5-7H,2,4,8H2,1H3,(H,17,20,21)
• InChIKey: GZAJTGFQKLVOQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1561598
• LogD (pH = 7.4): 1.1697301
• Log P: 1.1699061
• 摩尔折射率: 71.8329 cm^3
• 极化性: 25.890905 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.21
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5