4-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine

• ChemBase ID: 541167
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(N2CC(C2)N2CCOCC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CC(C2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N5O2/c1-2-24-13-17-20-16-4-6-19-5-3-15(16)18(21-17)23-11-14(12-23)22-7-9-25-10-8-22/h14,19H,2-13H2,1H3
• InChIKey: KRVZBTRIJNFVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine
• Synonyms: 2-(ethoxymethyl)-4-(3-morpholin-4-ylazetidin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.616566
• LogD (pH = 7.4): -1.0742368
• Log P: 1.0049802
• Molar Refractivity: 98.8204 cm^3
• Polarizability: 37.557663 Å^3
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -0.36
• Polar Surface Area: 62.75 Å^2
• Rotatable Bonds: 5