1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 496327
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: n1c(nc2c(c1NCCN1C(=O)NCC1)CCNCC2)NC1CC1
• Canonical SMILES: O=C1NCCN1CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C16H25N7O/c24-16-19-8-10-23(16)9-7-18-14-12-3-5-17-6-4-13(12)21-15(22-14)20-11-1-2-11/h11,17H,1-10H2,(H,19,24)(H2,18,20,21,22)
• InChIKey: WTGKOBSQFXWRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-(2-{[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.465623
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.9422886
• LogD (pH = 7.4): -2.5560288
• Log P: -0.3850338
• Molar Refractivity: 95.2101 cm^3
• Polarizability: 34.476562 Å^3
• Polar Surface Area: 94.21 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 4
• Log P: -1.09
• LOG S: -2.0
• Polar Surface Area: 94.21 Å^2