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

• ChemBase ID: 765095
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H24N4O/c1-22(12-9-17(23)14-5-3-2-4-6-14)18-15-7-10-19-11-8-16(15)20-13-21-18/h2-6,13,17,19,23H,7-12H2,1H3
• InChIKey: DAKZQJNNOMKDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3589352
• LogD (pH = 7.4): -0.25620133
• Log P: 1.8230567
• Molar Refractivity: 93.6397 cm^3
• Polarizability: 35.25758 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -1.53
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5