N4-[(3S)-1-benzylpyrrolidin-3-yl]-2-(butylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 438192
• Molecular Formular: C19H27N5S
• Molecular Mass: 357.51618
• Monoisotopic Mass: 357.19871689
• SMILES: n1c(nc(cc1N[C@@H]1CN(Cc2ccccc2)CC1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(N[C@H]2CCN(C2)Cc2ccccc2)cc(n1)N
• InChI: InChI=1S/C19H27N5S/c1-2-3-11-25-19-22-17(20)12-18(23-19)21-16-9-10-24(14-16)13-15-7-5-4-6-8-15/h4-8,12,16H,2-3,9-11,13-14H2,1H3,(H3,20,21,22,23)/t16-/m0/s1
• InChIKey: XGOQUIFPXLRRIW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3S)-1-benzylpyrrolidin-3-yl]-2-(butylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(3S)-1-benzylpyrrolidin-3-yl]-2-(butylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(butylthio)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.904774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15937863
• LogD (pH = 7.4): 2.7193172
• Log P: 4.1009464
• Molar Refractivity: 110.0695 cm^3
• Polarizability: 40.858665 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.85
• LOG S: -4.09
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 8