5-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase ID: 384305
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1cnc(nc1)NC)CC2)NC1CCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCc2c(CC1)ncnc2NC1CCC1
• InChI: InChI=1S/C18H23N7O/c1-19-18-20-9-12(10-21-18)17(26)25-7-5-14-15(6-8-25)22-11-23-16(14)24-13-3-2-4-13/h9-11,13H,2-8H2,1H3,(H,19,20,21)(H,22,23,24)
• InChIKey: PNDKMLGBAGLWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclobutylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[4-(cyclobutylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-N-methylpyrimidin-2-amine
• Synonyms: N-cyclobutyl-7-{[2-(methylamino)pyrimidin-5-yl]carbonyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 36.600014 Å^3
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.818288
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.581322
• LogD (pH = 7.4): 0.6352629
• Log P: 0.63599676
• Molar Refractivity: 102.8171 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -3.15