1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 669340
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(N2CCN(c3c(cncc3)C)CCC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N6O/c1-15-13-20-6-3-17(15)23-8-2-9-24(12-11-23)19-21-7-4-18(22-19)25-10-5-16(26)14-25/h3-4,6-7,13,16,26H,2,5,8-12,14H2,1H3
• InChIKey: FULCUAAZZOAACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2382395
• LogD (pH = 7.4): 0.8548371
• Log P: 1.8911151
• Molar Refractivity: 104.9962 cm^3
• Polarizability: 38.152294 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.6
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3