1-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 837317
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c12c(ncnc1CCNCC2)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C15H25N5O/c21-12(10-20-7-1-2-8-20)9-17-15-13-3-5-16-6-4-14(13)18-11-19-15/h11-12,16,21H,1-10H2,(H,17,18,19)
• InChIKey: DFRJIZNQELOUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.508971
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.506938
• LogD (pH = 7.4): -3.7746682
• Log P: -0.17219988
• Molar Refractivity: 85.487 cm^3
• Polarizability: 31.992353 Å^3
• Polar Surface Area: 73.31 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 0.72
• LOG S: -0.93
• Polar Surface Area: 73.31 Å^2