4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrimidine

• ChemBase ID: 862879
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(c(nn(c1C)CC)C)c1nc(N2Cc3c(c4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H24N6/c1-4-28-15(3)21(14(2)26-28)19-9-11-23-22(25-19)27-12-10-17-16-7-5-6-8-18(16)24-20(17)13-27/h5-9,11,24H,4,10,12-13H2,1-3H3
• InChIKey: LPRQPCWRZLBUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.431849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7659817
• LogD (pH = 7.4): 3.768335
• Log P: 3.7683654
• Molar Refractivity: 124.1405 cm^3
• Polarizability: 44.136875 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.92
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3