5-acetyl-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 772837
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1c2c(nc(nc2)N(C)C)CCC1
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H25N5O2/c1-10-16(11(2)21-17(10)12(3)25)18(26)22-14-7-6-8-15-13(14)9-20-19(23-15)24(4)5/h9,14,21H,6-8H2,1-5H3,(H,22,26)
• InChIKey: GHALHURJBDFGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: 5-acetyl-N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.761408
• LogD (pH = 7.4): 1.768458
• Log P: 1.7685791
• Molar Refractivity: 102.6726 cm^3
• Polarizability: 37.346066 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.81
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4