N,N,4-trimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine

• ChemBase ID: 465901
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1c(nc(nc1)N(C)C)C)C2
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCc2c(C1)[nH]c1c2cccc1)N(C)C
• InChI: InChI=1S/C19H21N5O/c1-12-15(10-20-19(21-12)23(2)3)18(25)24-9-8-14-13-6-4-5-7-16(13)22-17(14)11-24/h4-7,10,22H,8-9,11H2,1-3H3
• InChIKey: ABYSAKCCRWXAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.048087
• LogD (pH = 7.4): 2.0490406
• Log P: 2.0490527
• Molar Refractivity: 99.4464 cm^3
• Polarizability: 37.548897 Å^3
• Polar Surface Area: 65.12 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: 2.1
• LOG S: -3.44
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2