(2R)-2-amino-1-[2-amino-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase ID: 429764
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: c1(nc(nc2c1CCN(C(=O)[C@H](N)C)CC2)N)N1CCCOCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCOCCC1)C(=O)[C@H](N)C
• InChI: InChI=1S/C16H26N6O2/c1-11(17)15(23)22-6-3-12-13(4-7-22)19-16(18)20-14(12)21-5-2-9-24-10-8-21/h11H,2-10,17H2,1H3,(H2,18,19,20)/t11-/m1/s1
• InChIKey: SNUVYCJQSMMRJX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-[2-amino-4-(1,4-oxazepan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-[2-amino-4-(1,4-oxazepan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• Synonyms: 7-[(2R)-2-aminopropanoyl]-4-(1,4-oxazepan-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.695213
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.074691
• LogD (pH = 7.4): -1.4631678
• Log P: -0.38514516
• Molar Refractivity: 94.205 cm^3
• Polarizability: 34.913536 Å^3
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.56
• Polar Surface Area: 110.6 Å^2
• Rotatable Bonds: 2