2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 832371
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)CN)C2CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: NCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H30N6O/c1-24(2)19-22-15-6-4-3-5-13(15)18(23-19)25-10-14(12-7-8-12)16(11-25)21-17(26)9-20/h12,14,16H,3-11,20H2,1-2H3,(H,21,26)/t14-,16+/m1/s1
• InChIKey: DCGDYECQTXJSRX-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-3-pyrrolidinyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3471794
• LogD (pH = 7.4): 0.6381602
• Log P: 1.6583571
• Molar Refractivity: 103.9811 cm^3
• Polarizability: 38.83834 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.27
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5