N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 847411
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)N1CCOCC1)CC2)N(CC=C)C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1CCN(CC2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-4-7-21(3)17-15-5-8-22(9-6-16(15)19-14(2)20-17)18(24)23-10-12-25-13-11-23/h4H,1,5-13H2,2-3H3
• InChIKey: PABSJPOSJQRENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N,2-dimethyl-7-(morpholine-4-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-allyl-N,2-dimethyl-7-(morpholin-4-ylcarbonyl)-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): 1.3016932
• LogD (pH = 7.4): 1.6426007
• Log P: 1.649276
• Molar Refractivity: 99.0968 cm^3
• Polarizability: 36.73118 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -2.92
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3