2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid

• ChemBase ID: 424562
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC(=O)O)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)CC(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-24-12-15-18-14-6-10-20(11-16(22)23)9-5-13(14)17(19-15)21-7-3-4-8-21/h3-4H,2,5-12H2,1H3,(H,22,23)
• InChIKey: YHHXSPWIJNTCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• IUPAC Traditional name: [4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• Synonyms: [4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0028646
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2187849
• LogD (pH = 7.4): -1.2249446
• Log P: -1.2188011
• Molar Refractivity: 93.7545 cm^3
• Polarizability: 34.519478 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.74
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6