N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 497218
• Molecular Formular: C18H30N6O
• Molecular Mass: 346.4704
• Monoisotopic Mass: 346.24810961
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Nc1nc(NCC2(CCCC2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O/c19-17-22-15-4-8-20-7-3-14(15)16(23-17)21-13-18(5-1-2-6-18)24-9-11-25-12-10-24/h20H,1-13H2,(H3,19,21,22,23)
• InChIKey: WQQYGCKPBPXVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[(1-morpholin-4-ylcyclopentyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.59863
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.5139356
• LogD (pH = 7.4): -1.4775093
• Log P: 0.9621678
• Molar Refractivity: 102.0072 cm^3
• Polarizability: 38.00202 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -1.54
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4