2-amino-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 709538
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(c(nc2c(c1c1cnc(nc1)NC(C)C)CCCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NC(C)C)CCCC2
• InChI: InChI=1S/C17H20N6/c1-10(2)22-17-20-8-11(9-21-17)15-12-5-3-4-6-14(12)23-16(19)13(15)7-18/h8-10H,3-6H2,1-2H3,(H2,19,23)(H,20,21,22)
• InChIKey: LHYJYTZCVLOROV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-4-[2-(isopropylamino)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.423436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3372216
• LogD (pH = 7.4): 2.3518438
• Log P: 2.3520334
• Molar Refractivity: 92.8027 cm^3
• Polarizability: 34.71395 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -4.61
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 3