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

• ChemBase ID: 659724
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCc2c(ncnc2CC1)NCCOC
• Canonical SMILES: COCCNc1ncnc2c1CCN(CC2)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H25N7O2/c1-12-21-15(23-22-12)3-4-16(25)24-8-5-13-14(6-9-24)19-11-20-17(13)18-7-10-26-2/h11H,3-10H2,1-2H3,(H,18,19,20)(H,21,22,23)
• InChIKey: PGSLBFOVWXRXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131269
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.0662668
• LogD (pH = 7.4): -0.018632054
• Log P: -0.010116592
• Molar Refractivity: 100.808 cm^3
• Polarizability: 36.60101 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.35
• LOG S: -2.83
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 7