[(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 786526
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C19H31N5O2/c1-13(2)7-16-8-17(22-19(20)21-16)18(26)24-10-14(15(11-24)12-25)9-23-5-3-4-6-23/h8,13-15,25H,3-7,9-12H2,1-2H3,(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: ZURSSJNCXGFBOK-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7389123
• LogD (pH = 7.4): -1.3506093
• Log P: 0.6069754
• Molar Refractivity: 103.6483 cm^3
• Polarizability: 38.925755 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.39
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6