1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine

• ChemBase ID: 384486
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(N3CCCC3)ncnc2CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCc2c(CC1)c(ncn2)N1CCCC1
• InChI: InChI=1S/C19H24N6O/c26-19(17-13-4-3-5-16(13)22-23-17)25-10-6-14-15(7-11-25)20-12-21-18(14)24-8-1-2-9-24/h12H,1-11H2,(H,22,23)
• InChIKey: YARHOVBEVSYTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine
• IUPAC Traditional name: 1-(7-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl)pyrrolidine
• Synonyms: 4-pyrrolidin-1-yl-7-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9449835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9555384
• LogD (pH = 7.4): 2.000087
• Log P: 2.0006864
• Molar Refractivity: 102.2047 cm^3
• Polarizability: 36.85403 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.33
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2