2-{4-[(cyclopent-3-en-1-yl)amino]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid

• ChemBase ID: 453226
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC(=O)O)CC2)NC1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)NC1CC=CC1)CC(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-2-25-12-16-20-15-8-10-22(11-17(23)24)9-7-14(15)18(21-16)19-13-5-3-4-6-13/h3-4,13H,2,5-12H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: ZCRSJJBYKHRYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(cyclopent-3-en-1-yl)amino]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid
• IUPAC Traditional name: [4-(cyclopent-3-en-1-ylamino)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• Synonyms: [4-(cyclopent-3-en-1-ylamino)-2-(ethoxymethyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.86361074
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2558367
• LogD (pH = 7.4): -1.260906
• Log P: -1.255771
• Molar Refractivity: 98.6999 cm^3
• Polarizability: 36.354774 Å^3
• Polar Surface Area: 87.58 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: 2.53
• LOG S: -5.96
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 7