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

• ChemBase ID: 835550
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c12c(ncnc1CCNCC2)NCC(O)COC
• Canonical SMILES: COCC(CNc1ncnc2c1CCNCC2)O
• InChI: InChI=1S/C12H20N4O2/c1-18-7-9(17)6-14-12-10-2-4-13-5-3-11(10)15-8-16-12/h8-9,13,17H,2-7H2,1H3,(H,14,15,16)
• InChIKey: LFPLPUOMMAHCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091444
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.827602
• LogD (pH = 7.4): -2.7268367
• Log P: -0.6436174
• Molar Refractivity: 70.9704 cm^3
• Polarizability: 26.38512 Å^3
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: 0.45
• Polar Surface Area: 79.3 Å^2
• Rotatable Bonds: 5