1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase ID: 578870
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(26-16-5-4-8-20-12-16)11-21-19-17-6-9-24(15(3)25)10-7-18(17)22-14(2)23-19/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: YWZYHWDDFCLLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• Synonyms: 7-acetyl-2-methyl-N-[2-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.590715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.66822183
• LogD (pH = 7.4): 1.1306344
• Log P: 1.1399173
• Molar Refractivity: 100.9688 cm^3
• Polarizability: 37.874153 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.66
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5