N-(1,4-dioxan-2-ylmethyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 510593
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCC1OCCOC1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCC1COCCO1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-6-21-10-14(12(2)20-21)15-4-5-17-16(19-15)18-9-13-11-22-7-8-23-13/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: MPGNITFJEPPNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.78

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.437519
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4648879
• LogD (pH = 7.4): 1.4671974
• Log P: 1.467227
• Molar Refractivity: 100.182 cm^3
• Polarizability: 34.513252 Å^3
• Polar Surface Area: 74.09 Å^2