4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyloxan-4-yl)pyrimidin-2-amine

• ChemBase ID: 356344
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CC(OCC1)(C)C
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-11-13(10-21(4)20-11)14-5-7-17-15(19-14)18-12-6-8-22-16(2,3)9-12/h5,7,10,12H,6,8-9H2,1-4H3,(H,17,18,19)
• InChIKey: MYZNVRILVXKGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyloxan-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.905423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.449616
• LogD (pH = 7.4): 1.451914
• Log P: 1.4519433
• Molar Refractivity: 98.6537 cm^3
• Polarizability: 33.819035 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.73
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3