N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine

• ChemBase ID: 606633
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: Nc1nc(N(CC2CCN(C2)c2ccccc2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H21N7/c1-23(16-14-15(20-11-19-14)21-17(18)22-16)9-12-7-8-24(10-12)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H3,18,19,20,21,22)
• InChIKey: UEOVUJDSIVUKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine
• IUPAC Traditional name: N6-methyl-N6-[(1-phenylpyrrolidin-3-yl)methyl]-9H-purine-2,6-diamine
• Synonyms: N~6~-methyl-N~6~-[(1-phenyl-3-pyrrolidinyl)methyl]-9H-purine-2,6-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.13
• LOG S: -3.38
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 97.0417 cm^3
• Polarizability: 35.526627 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.71252
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0767424
• LogD (pH = 7.4): 2.2236419
• Log P: 2.2313323