N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 502901
• Molecular Formular: C16H15F3N4
• Molecular Mass: 320.3123096
• Monoisotopic Mass: 320.12488116
• SMILES: [nH]1c(cc2c1cccc2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C16H15F3N4/c17-16(18,19)7-5-12-6-8-20-15(23-12)21-10-13-9-11-3-1-2-4-14(11)22-13/h1-4,6,8-9,22H,5,7,10H2,(H,20,21,23)
• InChIKey: WYRSNXCWDIPSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(1H-indol-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2195215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3973322
• LogD (pH = 7.4): 3.4109948
• Log P: 3.4111722
• Molar Refractivity: 83.0414 cm^3
• Polarizability: 30.901505 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -4.05
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5