N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 568513
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(nc2c(c1NCCN1CCOCC1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCN1CCOCC1)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-2-6-21-17(3-1)19-23-16-5-8-20-7-4-15(16)18(24-19)22-9-10-25-11-13-26-14-12-25/h1-3,6,20H,4-5,7-14H2,(H,22,23,24)
• InChIKey: IGTRRLRMMVASSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-(2-morpholin-4-ylethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.632528
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9310882
• LogD (pH = 7.4): -0.7889614
• Log P: 1.3484753
• Molar Refractivity: 113.9402 cm^3
• Polarizability: 39.607285 Å^3
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -2.08
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 5