6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 787692
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1([nH]c2c(c1C)cccc2)CN(c1cc(ncn1)CN)C
• Canonical SMILES: NCc1ncnc(c1)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C16H19N5/c1-11-13-5-3-4-6-14(13)20-15(11)9-21(2)16-7-12(8-17)18-10-19-16/h3-7,10,20H,8-9,17H2,1-2H3
• InChIKey: NMDIEKQCGYGWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(aminomethyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -1.72
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.45300585
• LogD (pH = 7.4): 1.1669195
• Log P: 2.2161348
• Molar Refractivity: 86.0334 cm^3
• Polarizability: 33.317455 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.757483
• H Acceptors: 4