N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 387194
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22N6O/c1-14-17-4-2-3-5-18(17)27-19(26-14)8-11-23-21(28)16-12-24-20(25-13-16)15-6-9-22-10-7-15/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,23,28)
• InChIKey: JSCADOKPWHLCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137801
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1367683
• LogD (pH = 7.4): 2.139036
• Log P: 2.1390655
• Molar Refractivity: 117.0885 cm^3
• Polarizability: 40.489197 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.88
• LOG S: -3.54
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 5