[(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 701522
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-15-16(2)21-20(24-9-5-6-10-24)22-19(15)25-12-17(18(13-25)14-26)11-23-7-3-4-8-23/h17-18,26H,3-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: NZHIYDGEJTTXCA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9026089
• LogD (pH = 7.4): -0.30918187
• Log P: 2.049699
• Molar Refractivity: 108.4245 cm^3
• Polarizability: 40.083073 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -2.89
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5