N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 773625
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C20H22N6/c1-26(14-16-13-22-11-12-23-16)20-17-7-9-21-10-8-18(17)24-19(25-20)15-5-3-2-4-6-15/h2-6,11-13,21H,7-10,14H2,1H3
• InChIKey: KMINLKLJLKQCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-methyl-2-phenyl-N-(pyrazin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7444573
• LogD (pH = 7.4): 0.4406715
• Log P: 2.550062
• Molar Refractivity: 113.3869 cm^3
• Polarizability: 39.447426 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -1.92
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 4