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

• ChemBase ID: 634235
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc(nc2c1CCNCC2)C)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H26N4O/c1-13-3-5-15(6-4-13)17(9-12-24)23-19-16-7-10-20-11-8-18(16)21-14(2)22-19/h3-6,17,20,24H,7-12H2,1-2H3,(H,21,22,23)
• InChIKey: PPAYCMXNHLUXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9110365
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0593592
• LogD (pH = 7.4): 0.1815287
• Log P: 2.3109825
• Molar Refractivity: 99.0705 cm^3
• Polarizability: 36.94693 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -1.72
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5