2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid

• ChemBase ID: 386923
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@@H]1[C@H](CNC1)CO
• Canonical SMILES: OC[C@H]1CNC[C@@H]1CNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c16-15-19-12-2-1-8(14(22)23)3-11(12)13(20-15)18-6-9-4-17-5-10(9)7-21/h1-3,9-10,17,21H,4-7H2,(H,22,23)(H3,16,18,19,20)/t9-,10-/m1/s1
• InChIKey: QYKFKXILMYADSA-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-({[(3R,4R)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-({[(3R*,4R*)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}amino)quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1000013
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -4.157911
• LogD (pH = 7.4): -2.9461775
• Log P: -2.812241
• Molar Refractivity: 87.7865 cm^3
• Polarizability: 33.12747 Å^3
• Polar Surface Area: 133.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 5
• Log P: -1.58
• LOG S: -0.17
• Polar Surface Area: 133.39 Å^2
• Rotatable Bonds: 5