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

• ChemBase ID: 407367
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: c1(n(cnn1)CCOC)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: COCCn1cnnc1CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H21N7O/c1-22-7-6-21-10-19-20-13(21)8-16-14-11-2-4-15-5-3-12(11)17-9-18-14/h9-10,15H,2-8H2,1H3,(H,16,17,18)
• InChIKey: VVNKOJSAPOZJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.17193
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.2538805
• LogD (pH = 7.4): -3.1528547
• Log P: -1.0708885
• Molar Refractivity: 87.0152 cm^3
• Polarizability: 31.224932 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.99
• LOG S: -0.87
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6