3-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 606951
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H25N5O2/c22-19(27)15-5-3-4-13(11-15)10-14-8-9-26(12-14)20(28)18-16-6-1-2-7-17(16)24-21(23)25-18/h3-5,11,14H,1-2,6-10,12H2,(H2,22,27)(H2,23,24,25)
• InChIKey: HRQKQZZUUCLXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.489643
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1090453
• LogD (pH = 7.4): 2.1093874
• Log P: 2.1093917
• Molar Refractivity: 108.7139 cm^3
• Polarizability: 39.923378 Å^3
• Polar Surface Area: 115.2 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: 1.81
• LOG S: -3.51
• Polar Surface Area: 115.2 Å^2
• Rotatable Bonds: 4