N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 316216
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1c2c(onc2C)ncn1)C)C
• Canonical SMILES: Cc1[nH]c2c(c1C)cc(cc2)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H17N5O/c1-9-10(2)21-14-5-4-12(6-13(9)14)7-18-16-15-11(3)22-23-17(15)20-8-19-16/h4-6,8,21H,7H2,1-3H3,(H,18,19,20)
• InChIKey: BNLHXYTWEMBWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.1695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5308578
• LogD (pH = 7.4): 2.5353863
• Log P: 2.5354445
• Molar Refractivity: 91.4334 cm^3
• Polarizability: 34.450535 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.92
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 3