[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 394013
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: N1(C(=O)c2c(ncnc2)C)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)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H29N5O2/c1-13-16(7-18-12-19-13)17(24)22-9-14(15(10-22)11-23)8-21(4)6-5-20(2)3/h7,12,14-15,23H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: JEUQQPCXWUSQDY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.1253753
• LogD (pH = 7.4): -3.5095434
• Log P: -1.4480115
• Molar Refractivity: 96.0755 cm^3
• Polarizability: 36.350376 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.92
• LOG S: -1.32
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7