1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane

• ChemBase ID: 460454
• Molecular Formular: C19H27N5
• Molecular Mass: 325.45118
• Monoisotopic Mass: 325.22664589
• SMILES: n1c(N2CCN(CC(C)C)CCC2)cc(nc1c1cnccc1)C
• Canonical SMILES: CC(CN1CCCN(CC1)c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H27N5/c1-15(2)14-23-8-5-9-24(11-10-23)18-12-16(3)21-19(22-18)17-6-4-7-20-13-17/h4,6-7,12-13,15H,5,8-11,14H2,1-3H3
• InChIKey: QIEYBROERYMOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane
• IUPAC Traditional name: 1-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-4-(2-methylpropyl)-1,4-diazepane
• Synonyms: 1-isobutyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47272137
• LogD (pH = 7.4): 1.2370958
• Log P: 3.3180933
• Molar Refractivity: 109.9698 cm^3
• Polarizability: 38.211243 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.17
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4