2-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 791350
• Molecular Formular: C14H19F3N4O2
• Molecular Mass: 332.3214696
• Monoisotopic Mass: 332.14601053
• SMILES: c1(N2CC(CC(=O)O)CNCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OC(=O)CC1CNCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O2/c15-14(16,17)3-1-11-2-4-19-13(20-11)21-6-5-18-8-10(9-21)7-12(22)23/h2,4,10,18H,1,3,5-9H2,(H,22,23)
• InChIKey: XCMXIUPHWHISCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: {1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.0459751
• LogD (pH = 7.4): -1.0424299
• Log P: -1.0414065
• Molar Refractivity: 78.0032 cm^3
• Polarizability: 28.778296 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6813731
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.47
• LOG S: -4.95
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5