(2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 316119
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c1(nc(nc2c1CCCC2)N(C)C)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(nc2c1CCCC2)N(C)C)N
• InChI: InChI=1S/C16H26N6O/c1-18-15(23)13-8-10(17)9-22(13)14-11-6-4-5-7-12(11)19-16(20-14)21(2)3/h10,13H,4-9,17H2,1-3H3,(H,18,23)/t10-,13+/m1/s1
• InChIKey: IMLIFHYVYBINSS-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.408102
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3188856
• LogD (pH = 7.4): -1.1961988
• Log P: 1.123128
• Molar Refractivity: 91.9626 cm^3
• Polarizability: 34.047832 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.04
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 3