(2S)-2-amino-1-{4-[benzyl(methyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-hydroxypropan-1-one

• ChemBase ID: 622767
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12c(N(Cc3ccccc3)C)ncnc1CCN(C(=O)[C@@H](N)CO)CC2
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(CC1)c(ncn2)N(Cc1ccccc1)C)N
• InChI: InChI=1S/C19H25N5O2/c1-23(11-14-5-3-2-4-6-14)18-15-7-9-24(19(26)16(20)12-25)10-8-17(15)21-13-22-18/h2-6,13,16,25H,7-12,20H2,1H3/t16-/m0/s1
• InChIKey: UBTWKTSLEXXWLE-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.706354
• LogD (pH = 7.4): 0.025653632
• Log P: 0.60109866
• Molar Refractivity: 101.775 cm^3
• Polarizability: 38.464767 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -3.2
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5