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

• ChemBase ID: 831286
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)CNc1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-12-20-16-4-8-18-7-3-15(16)17(21-12)19-11-14-5-9-22(10-6-14)13(2)23/h14,18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: SBUYVSIUSZZEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[({2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]piperidin-1-yl}ethanone
• Synonyms: N-[(1-acetylpiperidin-4-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.962923
• LogD (pH = 7.4): -1.71251
• Log P: 0.41903833
• Molar Refractivity: 93.1291 cm^3
• Polarizability: 34.663174 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -2.94
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3