[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 865621
• Molecular Formular: C16H29N5O2
• Molecular Mass: 323.43376
• Monoisotopic Mass: 323.23212519
• SMILES: N1(c2cc(ncn2)OC)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1ncnc(c1)OC
• InChI: InChI=1S/C16H29N5O2/c1-19(2)5-6-20(3)8-13-9-21(10-14(13)11-22)15-7-16(23-4)18-12-17-15/h7,12-14,22H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: LJRCMYARQOUKIQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(6-methoxy-4-pyrimidinyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.520363
• LogD (pH = 7.4): -1.8571824
• Log P: 0.2619135
• Molar Refractivity: 94.131 cm^3
• Polarizability: 35.400913 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.01
• LOG S: -0.56
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 8