1-(4-aminopyrimidin-2-yl)-4-(1H-indol-2-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 319691
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc(ccn1)N)N1CC(CN(Cc2[nH]c3c(c2)cccc3)CC1)O
• Canonical SMILES: Nc1ccnc(n1)N1CCN(CC(C1)O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c19-17-5-6-20-18(22-17)24-8-7-23(11-15(25)12-24)10-14-9-13-3-1-2-4-16(13)21-14/h1-6,9,15,21,25H,7-8,10-12H2,(H2,19,20,22)
• InChIKey: VCPMGEBVDSACFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopyrimidin-2-yl)-4-(1H-indol-2-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(4-aminopyrimidin-2-yl)-4-(1H-indol-2-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(4-aminopyrimidin-2-yl)-4-(1H-indol-2-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467393
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1834244
• LogD (pH = 7.4): 1.0357364
• Log P: 1.5621178
• Molar Refractivity: 99.7 cm^3
• Polarizability: 38.076416 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.92
• LOG S: -2.3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3