N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 728887
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cc(ncn1)C1CCNCC1)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2Nc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O/c1-25-16-5-6-17-15(11-16)3-2-4-18(17)24-20-12-19(22-13-23-20)14-7-9-21-10-8-14/h5-6,11-14,18,21H,2-4,7-10H2,1H3,(H,22,23,24)
• InChIKey: LZMDVHIJIBDZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.091808
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32040572
• LogD (pH = 7.4): 0.43668377
• Log P: 2.9075139
• Molar Refractivity: 101.5103 cm^3
• Polarizability: 38.270252 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.42
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4