(2S,4R)-4-amino-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 492875
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1nc(N)nc2c1CCCC2)N)CC
• InChI: InChI=1S/C18H28N6O2/c1-3-23(4-2)16(25)14-9-11(19)10-24(14)17(26)15-12-7-5-6-8-13(12)21-18(20)22-15/h11,14H,3-10,19H2,1-2H3,(H2,20,21,22)/t11-,14+/m1/s1
• InChIKey: MPCJNWPVXQTUBZ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.898447
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8351676
• LogD (pH = 7.4): -1.63276
• Log P: 0.10479152
• Molar Refractivity: 100.386 cm^3
• Polarizability: 37.62001 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -3.14
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 4