N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase ID: 581672
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(nc(cc(n1)N)NCc1cc2c(OCCCO2)cc1)N1CCCC1
• Canonical SMILES: Nc1cc(NCc2ccc3c(c2)OCCCO3)nc(n1)N1CCCC1
• InChI: InChI=1S/C18H23N5O2/c19-16-11-17(22-18(21-16)23-6-1-2-7-23)20-12-13-4-5-14-15(10-13)25-9-3-8-24-14/h4-5,10-11H,1-3,6-9,12H2,(H3,19,20,21,22)
• InChIKey: UAGHANVXUGHMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.51911
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0565635
• LogD (pH = 7.4): 2.2544596
• Log P: 2.3726954
• Molar Refractivity: 100.5945 cm^3
• Polarizability: 36.180714 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.56
• LOG S: -4.73
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 4