2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 777677
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: [nH]1c(=O)c2c(nc1NCC1c3c(CCO1)cccc3)CCNCC2
• Canonical SMILES: O=c1[nH]c(NCC2OCCc3c2cccc3)nc2c1CCNCC2
• InChI: InChI=1S/C18H22N4O2/c23-17-14-5-8-19-9-6-15(14)21-18(22-17)20-11-16-13-4-2-1-3-12(13)7-10-24-16/h1-4,16,19H,5-11H2,(H2,20,21,22,23)
• InChIKey: ZSAGQYRCTJQQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830615
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.485784
• LogD (pH = 7.4): -1.3659693
• Log P: -0.17691539
• Molar Refractivity: 92.8448 cm^3
• Polarizability: 35.208324 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.25
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 3