1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 691425
• Molecular Formular: C18H23N5
• Molecular Mass: 309.40872
• Monoisotopic Mass: 309.19534576
• SMILES: c1(cc(C2CC2)ncn1)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H23N5/c1-14-11-16(5-6-19-14)22-7-2-8-23(10-9-22)18-12-17(15-3-4-15)20-13-21-18/h5-6,11-13,15H,2-4,7-10H2,1H3
• InChIKey: RQCQPSKGZIYFEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(6-cyclopropylpyrimidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6122815
• LogD (pH = 7.4): 1.116451
• Log P: 2.3753004
• Molar Refractivity: 93.3037 cm^3
• Polarizability: 34.46482 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -4.04
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3