1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase ID: 438432
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(N2CC(CC2)O)ccnc1NCc1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C21H25N5O/c27-15-8-10-26(13-15)20-7-9-22-21(25-20)23-12-14-5-6-19-17(11-14)16-3-1-2-4-18(16)24-19/h5-7,9,11,15,24,27H,1-4,8,10,12-13H2,(H,22,23,25)
• InChIKey: YNQHAOMVACVORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC Traditional name: 1-{2-[(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol
• Synonyms: 1-{2-[(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9812663
• LogD (pH = 7.4): 3.0480678
• Log P: 3.2014837
• Molar Refractivity: 109.6759 cm^3
• Polarizability: 41.18743 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.06
• LOG S: -3.61
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4