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

• ChemBase ID: 530134
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)CCCCN1CCOCC1
• InChI: InChI=1S/C17H29N5O2/c1-21(8-2-3-9-22-10-12-24-13-11-22)17-19-15-5-7-18-6-4-14(15)16(23)20-17/h18H,2-13H2,1H3,(H,19,20,23)
• InChIKey: ZUCPYZGFCOCGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[4-(morpholin-4-yl)butyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-{methyl[4-(morpholin-4-yl)butyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-[methyl(4-morpholin-4-ylbutyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.755714
• LogD (pH = 7.4): -2.9235356
• Log P: -1.337577
• Molar Refractivity: 96.1072 cm^3
• Polarizability: 36.438583 Å^3
• Polar Surface Area: 69.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.89
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 6