5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropyl-4-methylpyrimidine

• ChemBase ID: 740161
• Molecular Formular: C20H19ClN4O
• Molecular Mass: 366.84406
• Monoisotopic Mass: 366.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nc(nc1)C1CC1)C)C2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H19ClN4O/c1-11-14(9-22-19(23-11)12-5-6-12)20(26)25-8-7-17-15(10-25)13-3-2-4-16(21)18(13)24-17/h2-4,9,12,24H,5-8,10H2,1H3
• InChIKey: OVPWMIWVMQIILH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropyl-4-methylpyrimidine
• IUPAC Traditional name: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropyl-4-methylpyrimidine
• Synonyms: 6-chloro-2-[(2-cyclopropyl-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): 2.8348982
• LogD (pH = 7.4): 2.8349915
• Log P: 2.8349926
• Molar Refractivity: 102.0106 cm^3
• Polarizability: 39.325447 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: 2.45
• LOG S: -3.97
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2