5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase ID: 631882
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nc(nc1)C(C)C)C)C2
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-11(2)19-22-9-14(12(3)23-19)20(26)25-8-7-17-15(10-25)13-5-4-6-16(21)18(13)24-17/h4-6,9,11,24H,7-8,10H2,1-3H3
• InChIKey: CEMVDQHBKUVJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-isopropyl-4-methylpyrimidine
• Synonyms: 6-chloro-2-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3053138
• LogD (pH = 7.4): 3.3054254
• Log P: 3.3054268
• Molar Refractivity: 103.8128 cm^3
• Polarizability: 40.053474 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.42
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2