2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 748830
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2Cc3c(c4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H22N6/c1-13-20(14(2)26(3)25-13)18-8-10-22-21(24-18)27-11-9-16-15-6-4-5-7-17(15)23-19(16)12-27/h4-8,10,23H,9,11-12H2,1-3H3
• InChIKey: RGJGVNXUSLYOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4-(trimethylpyrazol-4-yl)pyrimidine
• Synonyms: 2-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.3919 cm^3
• Polarizability: 42.290546 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.431849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4091
• LogD (pH = 7.4): 3.4115264
• Log P: 3.4115572

供应商提供(Chembridge)

• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.36