N,2,7-trimethyl-N-[2-(oxan-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 605919
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(CCC1OCCCC1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(CCC1CCCCO1)C)C
• InChI: InChI=1S/C18H30N4O/c1-14-19-17-9-11-21(2)10-8-16(17)18(20-14)22(3)12-7-15-6-4-5-13-23-15/h15H,4-13H2,1-3H3
• InChIKey: SMZCPAXRVHMCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12466458
• LogD (pH = 7.4): 1.7119535
• Log P: 2.5072737
• Molar Refractivity: 95.8394 cm^3
• Polarizability: 35.982265 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -2.75
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4