N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 697192
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c12c(ncnc1CCN(c1ncccn1)CC2)NCC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)CNc1ncnc2c1CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-2-26-13-19(6-7-19)12-22-17-15-4-10-25(18-20-8-3-9-21-18)11-5-16(15)23-14-24-17/h3,8-9,14H,2,4-7,10-13H2,1H3,(H,22,23,24)
• InChIKey: PCRXZARAGLZUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-(pyrimidin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-{[1-(ethoxymethyl)cyclopropyl]methyl}-7-pyrimidin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6685506
• LogD (pH = 7.4): 1.9361134
• Log P: 1.9408783
• Molar Refractivity: 103.9825 cm^3
• Polarizability: 37.96444 Å^3
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.98
• Polar Surface Area: 76.06 Å^2
• Rotatable Bonds: 7