6-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N,2-dimethylpyrimidin-4-amine

• ChemBase ID: 522234
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(nc(nc(c1)CCN)C)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H21N5/c1-13-21-16(6-8-19)10-18(22-13)23(2)12-15-5-3-4-14-11-20-9-7-17(14)15/h3-5,7,9-11H,6,8,12,19H2,1-2H3
• InChIKey: MMNQTSFBHKVHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N,2-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N,2-dimethylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-(isoquinolin-5-ylmethyl)-N,2-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0993161
• LogD (pH = 7.4): 0.21722703
• Log P: 2.358461
• Molar Refractivity: 93.6453 cm^3
• Polarizability: 36.49701 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -1.91
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 5