4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase ID: 488215
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C16H22N6O/c1-23-15-10-14(19-16(17)20-15)22-7-3-6-21(8-9-22)12-13-4-2-5-18-11-13/h2,4-5,10-11H,3,6-9,12H2,1H3,(H2,17,19,20)
• InChIKey: RDZNFQGJEZHUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-methoxy-6-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• Synonyms: 4-methoxy-6-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35386
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8260378
• LogD (pH = 7.4): 0.752402
• Log P: 1.4527632
• Molar Refractivity: 92.2587 cm^3
• Polarizability: 33.877613 Å^3
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -0.26
• Polar Surface Area: 80.4 Å^2
• Rotatable Bonds: 4