4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 490990
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C20H25N5O2/c1-27-13-8-6-12(7-9-13)15-10-25(11-16(15)21)19(26)18-14-4-2-3-5-17(14)23-20(22)24-18/h6-9,15-16H,2-5,10-11,21H2,1H3,(H2,22,23,24)/t15-,16+/m1/s1
• InChIKey: BOIRDKBVXQEJHC-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.91484
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3921872
• LogD (pH = 7.4): -0.087688506
• Log P: 1.5162828
• Molar Refractivity: 104.4179 cm^3
• Polarizability: 39.283615 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.75
• LOG S: -3.37
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 3