6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase ID: 863660
• Molecular Formular: C18H25N5
• Molecular Mass: 311.4246
• Monoisotopic Mass: 311.21099583
• SMILES: c1(N2CCN(CCC2)CCCc2ccccc2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C18H25N5/c19-17-14-18(21-15-20-17)23-11-5-10-22(12-13-23)9-4-8-16-6-2-1-3-7-16/h1-3,6-7,14-15H,4-5,8-13H2,(H2,19,20,21)
• InChIKey: VBPMIQSENWHQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• Synonyms: 6-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4752684
• LogD (pH = 7.4): 1.0625908
• Log P: 2.8825507
• Molar Refractivity: 97.3624 cm^3
• Polarizability: 35.8663 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.99
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5