4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase ID: 548802
• Molecular Formular: C16H25F2N5O
• Molecular Mass: 341.3994064
• Monoisotopic Mass: 341.20271689
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(CC1)(F)F
• Canonical SMILES: COCCNc1nc(N2CCC(CC2)(F)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H25F2N5O/c1-24-11-8-20-15-21-13-3-7-19-6-2-12(13)14(22-15)23-9-4-16(17,18)5-10-23/h19H,2-11H2,1H3,(H,20,21,22)
• InChIKey: ASSPHTKOWKVBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC Traditional name: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• Synonyms: 4-(4,4-difluoropiperidin-1-yl)-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520391
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6616229
• LogD (pH = 7.4): -0.32131895
• Log P: 1.8432715
• Molar Refractivity: 90.9851 cm^3
• Polarizability: 33.02814 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -0.44
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5