N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 556122
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(nc2c(C(NC(=O)CCc3ccncc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCc1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-23(2)18-20-12-14-15(4-3-5-16(14)22-18)21-17(24)7-6-13-8-10-19-11-9-13/h8-12,15H,3-7H2,1-2H3,(H,21,24)
• InChIKey: FVIVRLTZJGUKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(4-pyridinyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.97
• LOG S: -4.33
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.5813875
• LogD (pH = 7.4): 1.7032932
• Log P: 1.7051253
• Molar Refractivity: 93.9381 cm^3
• Polarizability: 35.344887 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.967996
• H Acceptors: 5
• H Donor: 1