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

• ChemBase ID: 468009
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c12c(ncnc1CCNCC2)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C16H27N5O/c1-21(2)16(5-9-22-10-6-16)11-18-15-13-3-7-17-8-4-14(13)19-12-20-15/h12,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: SFESLZZLDQVAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.449242
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.6021
• LogD (pH = 7.4): -4.140559
• Log P: -0.06270759
• Molar Refractivity: 90.3486 cm^3
• Polarizability: 33.90459 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -0.52
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 4