2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine

• ChemBase ID: 329902
• Molecular Formular: C27H29N5O
• Molecular Mass: 439.55206
• Monoisotopic Mass: 439.23721057
• SMILES: c12C(N(C(=O)c3nc(nc(c3)CC(C)C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C27H29N5O/c1-16(2)14-19-15-24(30-18(4)29-19)27(33)32-13-12-21-20-9-5-6-10-22(20)31-25(21)26(32)23-11-7-8-17(3)28-23/h5-11,15-16,26,31H,12-14H2,1-4H3
• InChIKey: UPAUMDDIHRQCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine
• IUPAC Traditional name: 2-methyl-4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidine
• Synonyms: 2-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5194407
• LogD (pH = 7.4): 4.5473604
• Log P: 4.5477285
• Molar Refractivity: 129.371 cm^3
• Polarizability: 50.49589 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -8.12
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3