N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 633035
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ccc(cc1)C)CC2)NC1CC=CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCc2c(CC1)ncnc2NC1CC=CC1
• InChI: InChI=1S/C21H24N4O/c1-15-6-8-16(9-7-15)21(26)25-12-10-18-19(11-13-25)22-14-23-20(18)24-17-4-2-3-5-17/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,23,24)
• InChIKey: JVEWAYUVYYYVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(cyclopent-3-en-1-yl)-7-(4-methylbenzoyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-cyclopent-3-en-1-yl-7-(4-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.727774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9500735
• LogD (pH = 7.4): 3.0032878
• Log P: 3.0040114
• Molar Refractivity: 106.7718 cm^3
• Polarizability: 38.735176 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.09
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3