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

• ChemBase ID: 571469
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1cnc(nc1)OC)CC2)NC1CCC1
• Canonical SMILES: COc1ncc(cn1)CN1CCc2c(CC1)nc(nc2NC1CCC1)C
• InChI: InChI=1S/C19H26N6O/c1-13-22-17-7-9-25(12-14-10-20-19(26-2)21-11-14)8-6-16(17)18(23-13)24-15-4-3-5-15/h10-11,15H,3-9,12H2,1-2H3,(H,22,23,24)
• InChIKey: INPYKQCISORBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.67443806
• LogD (pH = 7.4): 1.3007926
• Log P: 2.0906808
• Molar Refractivity: 103.3818 cm^3
• Polarizability: 38.259243 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -2.2
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 5