N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 741593
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(nc(nc2c1CCNCC2)COCC)NCCCc1c(onc1C)C
• Canonical SMILES: CCOCc1nc(NCCCc2c(C)noc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H29N5O2/c1-4-25-12-18-22-17-8-11-20-10-7-16(17)19(23-18)21-9-5-6-15-13(2)24-26-14(15)3/h20H,4-12H2,1-3H3,(H,21,22,23)
• InChIKey: NRYJLWOGHXKHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2735252
• LogD (pH = 7.4): -0.07430186
• Log P: 2.0045676
• Molar Refractivity: 104.9426 cm^3
• Polarizability: 38.459816 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -2.63
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 8