1-{4-[(2-methylpropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 638489
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12c(ncnc1CCN(C(=O)CCc1ccncc1)CC2)NCC(C)C
• Canonical SMILES: CC(CNc1ncnc2c1CCN(CC2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H27N5O/c1-15(2)13-22-20-17-7-11-25(12-8-18(17)23-14-24-20)19(26)4-3-16-5-9-21-10-6-16/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,22,23,24)
• InChIKey: WFCWRHRZLROFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-methylpropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(2-methylpropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: N-isobutyl-7-(3-pyridin-4-ylpropanoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.481913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7750803
• LogD (pH = 7.4): 1.9466586
• Log P: 1.9491746
• Molar Refractivity: 104.4405 cm^3
• Polarizability: 39.10033 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -2.68
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6