7-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 576492
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C22H25N5O2/c1-14-23-17-10-12-26(11-9-16(17)22(29)25(14)2)20(28)13-27-19-6-4-3-5-18(19)24-21(27)15-7-8-15/h3-6,15H,7-13H2,1-2H3
• InChIKey: ITZBUEGKHCESEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42702988
• LogD (pH = 7.4): 0.86428285
• Log P: 0.8747431
• Molar Refractivity: 110.2441 cm^3
• Polarizability: 42.90136 Å^3
• Polar Surface Area: 70.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.83
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3