7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 722335
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1ccc(cc1)F)CC2)NC(COC)C
• Canonical SMILES: COCC(Nc1ncnc2c1CCN(CC2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(11-26-2)23-18-16-7-9-24(10-8-17(16)21-12-22-18)19(25)14-3-5-15(20)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: RXMHBERQWGKDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(4-fluorobenzoyl)-N-(1-methoxypropan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(4-fluorobenzoyl)-N-(2-methoxy-1-methylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.809547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9576072
• LogD (pH = 7.4): 2.0094082
• Log P: 2.0101113
• Molar Refractivity: 99.8795 cm^3
• Polarizability: 36.490444 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.93
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5