N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 497370
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(CN(CC)C)C
• Canonical SMILES: CCN(CC(CNc1nc(C)nc2c1CCNCC2)C)C
• InChI: InChI=1S/C16H29N5/c1-5-21(4)11-12(2)10-18-16-14-6-8-17-9-7-15(14)19-13(3)20-16/h12,17H,5-11H2,1-4H3,(H,18,19,20)
• InChIKey: OVZFJUQURSYGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.404195
• LogD (pH = 7.4): -3.0519364
• Log P: 1.5487435
• Molar Refractivity: 90.6383 cm^3
• Polarizability: 33.86742 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -1.57
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6