N-[(2-chloropyridin-3-yl)methyl]-N,2,7-trimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 777177
• Molecular Formular: C17H22ClN5
• Molecular Mass: 331.84308
• Monoisotopic Mass: 331.15637341
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C17H22ClN5/c1-12-20-15-7-10-22(2)9-6-14(15)17(21-12)23(3)11-13-5-4-8-19-16(13)18/h4-5,8H,6-7,9-11H2,1-3H3
• InChIKey: ZXHNMAPDCIAWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.420304
• LogD (pH = 7.4): 2.2530792
• Log P: 3.0469227
• Molar Refractivity: 96.4401 cm^3
• Polarizability: 35.597084 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -2.72
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3