1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase ID: 393535
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19N7O/c27-18(16-13-23-17(24-14-16)15-4-1-5-20-12-15)25-8-3-9-26(11-10-25)19-21-6-2-7-22-19/h1-2,4-7,12-14H,3,8-11H2
• InChIKey: ZBFQRUKOOLBPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• Synonyms: 1-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-4-(2-pyrimidinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.9527519
• LogD (pH = 7.4): 0.96310115
• Log P: 0.96323436
• Molar Refractivity: 112.8726 cm^3
• Polarizability: 38.188293 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -2.25
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 3