N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine

• ChemBase ID: 840056
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: n1c(c(cnc1N[C@@H]1[C@@H](N2CCCCC2)COC1)C)N(C)C
• Canonical SMILES: CN(c1nc(ncc1C)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12-9-17-16(19-15(12)20(2)3)18-13-10-22-11-14(13)21-7-5-4-6-8-21/h9,13-14H,4-8,10-11H2,1-3H3,(H,17,18,19)/t13-,14-/m0/s1
• InChIKey: IBSQUVYLXBNRET-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239069
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.61669225
• LogD (pH = 7.4): 1.5027674
• Log P: 2.1872668
• Molar Refractivity: 91.2214 cm^3
• Polarizability: 33.59894 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -3.02
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 4