N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 506829
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1c(noc1CCNc1c2c(ncn1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N7O/c1-2-12(10-19-6-1)16-23-15(25-24-16)5-9-20-17-13-3-7-18-8-4-14(13)21-11-22-17/h1-2,6,10-11,18H,3-5,7-9H2,(H,20,21,22)
• InChIKey: VWZPWXFJNFNATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2231677
• LogD (pH = 7.4): -1.018186
• Log P: 1.0732799
• Molar Refractivity: 106.4737 cm^3
• Polarizability: 35.386147 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.12
• LOG S: -1.61
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 5