N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 472822
• Molecular Formular: C15H16F3N5
• Molecular Mass: 323.3162496
• Monoisotopic Mass: 323.1357802
• SMILES: C(c1ncc(CNc2c3c(ncn2)CCNCC3)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cn1)CNc1ncnc2c1CCNCC2)(F)F
• InChI: InChI=1S/C15H16F3N5/c16-15(17,18)13-2-1-10(7-20-13)8-21-14-11-3-5-19-6-4-12(11)22-9-23-14/h1-2,7,9,19H,3-6,8H2,(H,21,22,23)
• InChIKey: UJCLFBNBUYCLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.263964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3793759
• LogD (pH = 7.4): -0.27845937
• Log P: 1.8041925
• Molar Refractivity: 82.0218 cm^3
• Polarizability: 29.3276 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -1.52
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3