N-benzyl-7-cyclobutanecarbonyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 353573
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c12c(N(Cc3ccccc3)C)ncnc1CCN(C(=O)C1CCC1)CC2
• Canonical SMILES: O=C(C1CCC1)N1CCc2c(CC1)c(ncn2)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-24(14-16-6-3-2-4-7-16)20-18-10-12-25(21(26)17-8-5-9-17)13-11-19(18)22-15-23-20/h2-4,6-7,15,17H,5,8-14H2,1H3
• InChIKey: RJZBVPLBDKXDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-cyclobutanecarbonyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-benzyl-7-cyclobutanecarbonyl-N-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-benzyl-7-(cyclobutylcarbonyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1837401
• LogD (pH = 7.4): 3.227156
• Log P: 3.227739
• Molar Refractivity: 104.3779 cm^3
• Polarizability: 39.26967 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4