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

• ChemBase ID: 695600
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: n1c(N2CCN(Cc3sccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H21N5OS/c1-21-14-10-13(17-15(16)18-14)20-6-3-5-19(7-8-20)11-12-4-2-9-22-12/h2,4,9-10H,3,5-8,11H2,1H3,(H2,16,17,18)
• InChIKey: MXCHEUGXONIADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.35386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1593951
• LogD (pH = 7.4): 1.4290814
• Log P: 2.583317
• Molar Refractivity: 91.3055 cm^3
• Polarizability: 33.443836 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -2.6
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 4