1-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 568791
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cn1nnnc1)CC2)NC1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CC=CC1)C)Cn1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-12-19-15-7-9-24(16(26)10-25-11-18-22-23-25)8-6-14(15)17(20-12)21-13-4-2-3-5-13/h2-3,11,13H,4-10H2,1H3,(H,19,20,21)
• InChIKey: LWCXCKKCKUFBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(cyclopent-3-en-1-ylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: N-cyclopent-3-en-1-yl-2-methyl-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.082363
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.05751942
• LogD (pH = 7.4): 0.33212402
• Log P: 0.34028515
• Molar Refractivity: 112.66 cm^3
• Polarizability: 35.91699 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -2.81
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4