(2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 602535
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1c2c(c(nc1CNC(=O)[C@H]1NC[C@@H](C1)N)C)CCCC2
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H23N5O/c1-9-11-4-2-3-5-12(11)20-14(19-9)8-18-15(21)13-6-10(16)7-17-13/h10,13,17H,2-8,16H2,1H3,(H,18,21)/t10-,13+/m1/s1
• InChIKey: TYALAZKMHKDNQO-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902104
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.7266817
• LogD (pH = 7.4): -2.4659872
• Log P: -0.15901579
• Molar Refractivity: 80.1961 cm^3
• Polarizability: 31.36931 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.06
• LOG S: -2.57
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3