N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 570653
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(ccn1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N)C
• InChI: InChI=1S/C17H21N5/c1-4-14-11(3)13-8-10(2)7-12(16(13)21-14)9-20-17-19-6-5-15(18)22-17/h5-8,21H,4,9H2,1-3H3,(H3,18,19,20,22)
• InChIKey: LQPKBZSNZIGHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~2~-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770017
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2249756
• LogD (pH = 7.4): 3.2945228
• Log P: 3.538993
• Molar Refractivity: 93.3312 cm^3
• Polarizability: 34.60358 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.55
• LOG S: -3.53
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4