N4-(cyclopent-3-en-1-yl)-7-(piperidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 509124
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(nc(nc2c1CCN(CC2)CC1CCNCC1)N)NC1CC=CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC=CC1)CC1CCNCC1
• InChI: InChI=1S/C19H30N6/c20-19-23-17-8-12-25(13-14-5-9-21-10-6-14)11-7-16(17)18(24-19)22-15-3-1-2-4-15/h1-2,14-15,21H,3-13H2,(H3,20,22,23,24)
• InChIKey: VMSWCKYOMPUABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(cyclopent-3-en-1-yl)-7-(piperidin-4-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-(cyclopent-3-en-1-yl)-7-(piperidin-4-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-cyclopent-3-en-1-yl-7-(piperidin-4-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.593603
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.6025863
• LogD (pH = 7.4): -3.4151225
• Log P: 1.3637402
• Molar Refractivity: 106.4097 cm^3
• Polarizability: 38.90659 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.72
• LOG S: -3.01
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4