N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 387761
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](Nc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(15-5-3-7-17(11-15)27-2)24-21-18-8-10-23-13-19(18)25-20(26-21)16-6-4-9-22-12-16/h3-7,9,11-12,14,23H,8,10,13H2,1-2H3,(H,24,25,26)/t14-/m1/s1
• InChIKey: YSEFBHPNOXRAKD-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.306665
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.44716296
• LogD (pH = 7.4): 2.2106106
• Log P: 3.0025573
• Molar Refractivity: 118.0138 cm^3
• Polarizability: 41.098618 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -2.19
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 5