N-[2-(3-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 708440
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c12c(ncnc1CCNCC2)NCCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H22N4/c1-13-3-2-4-14(11-13)5-10-19-17-15-6-8-18-9-7-16(15)20-12-21-17/h2-4,11-12,18H,5-10H2,1H3,(H,19,20,21)
• InChIKey: GJJZIJJQHIKEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(3-methylphenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3-methylphenyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6243064
• LogD (pH = 7.4): 0.47648534
• Log P: 2.5602489
• Molar Refractivity: 88.3732 cm^3
• Polarizability: 32.65704 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -2.54
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4