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

• ChemBase ID: 515378
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c2c(ncn1)CCN(Cc1cnccc1)CC2)NC1CC=CC1
• Canonical SMILES: C1=CCC(C1)Nc1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H23N5/c1-2-6-16(5-1)23-19-17-7-10-24(11-8-18(17)21-14-22-19)13-15-4-3-9-20-12-15/h1-4,9,12,14,16H,5-8,10-11,13H2,(H,21,22,23)
• InChIKey: WUTSKERAJYZQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.377853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.84445
• LogD (pH = 7.4): 0.95430666
• Log P: 1.9163219
• Molar Refractivity: 99.2446 cm^3
• Polarizability: 36.458046 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -1.03
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4